Search NASA⌕ Search

SEARCH · Search NASA

Results for “FORTIS”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMg7N5 by Materials Project

LiMg7N5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.10–2.38 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.07–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.12–2.29 Å. There are forty-two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with three MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with seven MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.09–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.12–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.05–2.08 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.06–2.22 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.09–2.23 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.00–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.14–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.25 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.05–2.27 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.07–2.09 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.15–2.18 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.01–2.14 Å. In the twentieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.05–2.25 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.12 Å) Mg–N bond lengths. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.21 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.30 Å. In the thirty-first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.28 Å. In the thirty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted Mg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti20O40 by Materials Project

Na11Ti20O40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are five shorter (2.44 Å) and one longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.37 Å) and four longer (2.40 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. There are twenty inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 2.04–2.08 Å. In the thirteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the fifteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.09 Å. In the sixteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. In the seventeenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the eighteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the nineteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the twentieth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag15Bi7I40 by Materials Project

Ag15Bi7I40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share corners with three AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with seven AgI6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.98–3.26 Å. In the third Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.94–3.30 Å. In the fourth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.97–3.26 Å. In the fifth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.29 Å. In the sixth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.12 Å. In the seventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.09 Å. In the ninth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.90–3.09 Å. In the tenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.88–3.10 Å. In the eleventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ag–I bond distances ranging from 2.89–3.32 Å. In the twelfth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ag–I bond distances ranging from 2.98–3.14 Å. In the thirteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ag–I bond distances ranging from 2.86–3.32 Å. In the fourteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the fifteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share a cornercorner with one BiI6 octahedra, corners with five AgI6 octahedra, and edges with ten AgI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–I bond distances ranging from 2.92–3.19 Å. There are seven inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with four AgI6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–I bond distances ranging from 2.98–3.18 Å. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.88–3.28 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.02–3.27 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.86–3.31 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.27 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.23 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.21 Å. There are forty inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Ag1+ and one Bi+3.57+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the nineteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twentieth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twenty-fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirtieth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-first I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-third I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-sixth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the thirty-seventh I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ag1+ atoms. In the thirty-eighth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the thirty-ninth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fortieth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6MnS10 by Materials Project

Pr6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.24 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.27 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.33 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.25 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.17 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.13 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.31 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.11 Å. In the fifteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.11 Å. In the sixteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.23 Å. In the seventeenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.36 Å. In the eighteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.21 Å. In the nineteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twentieth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.22 Å. In the twenty-first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.17 Å. In the twenty-second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.26 Å. In the twenty-third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.26 Å. In the twenty-fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.55–3.24 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.27 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.51–3.06 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.48–2.98 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, an edgeedge with one SPr5 square pyramid, and edges with four SPr4Mn trigonal bipyramids. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twentieth S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 square pyramids that share corners with two equivalent SPr5 square pyramids, corners with three SPr4Mn trigonal bipyramids, an edgeedge with one SPr5 square pyramid, edges with two SPr5 trigonal bipyramids, and a faceface with one SPr5 trigonal bipyramid. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-second S2- site, S2- is bonded to four Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SPr4Mn trigonal bipyramids. In the twenty-third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirtieth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Pr3+ atoms to form distorted SPr5 trigonal bipyramids that share corners with three SPr4Mn trigonal bipyramids, edges with three SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-seventh S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the thirty-ninth S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing SPr5 square pyramids. In the fortieth S2- site, S2- is bonded in a 6-coordinate geometry to five Pr3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re8Pb8O27 by Materials Project

Re8Pb8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are sixteen inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. In the third Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. All Re–O bond lengths are 2.00 Å. In the fourth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.99–2.01 Å. In the fifth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the sixth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the seventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are three shorter (2.00 Å) and three longer (2.01 Å) Re–O bond lengths. In the eighth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the ninth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. In the tenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the eleventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the twelfth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. In the thirteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There is one shorter (1.97 Å) and five longer (1.99 Å) Re–O bond length. In the fourteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the fifteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.98 Å) and three longer (2.00 Å) Re–O bond length. In the sixteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, an edgeedge with one PbO8 hexagonal bipyramid, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are one shorter (2.33 Å) and six longer (2.70 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO8 hexagonal bipyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.08–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with five PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.70 Å. In the tenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.73 Å. In the eleventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the twelfth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.72 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the fourteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.77 Å. In the fifteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the sixteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.73 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Ga3Te5)8 by Materials Project

Li7(Ga3Te5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.67–2.70 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.68–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–Te bond distances ranging from 2.99–3.46 Å. In the sixth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with three LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the seventh Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Li–Te bond distances ranging from 3.01–3.51 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.71 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the twentieth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.71 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are forty inequivalent Te+1.98- sites. In the first Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fourth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fifth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the sixth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the tenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the eleventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twelfth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the thirteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te+1.98- site, Te+1.98- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms. In the sixteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the seventeenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the nineteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twentieth Te+1.98- site, Te+1.98- is bonded in a 4-coordinate geometry to two Li1+ and two Ga3+ atoms. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiN3 by Materials Project

Li5TiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.25 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.29 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with eight LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.40 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.50 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.43 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.24 Å. In the twentieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.27 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.02–2.32 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.31 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.09–2.16 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.31 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirtieth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.26 Å. In the thirty-first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.25 Å. In the thirty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the thirty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.25 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.17 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.19 Å. In the thirty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.33 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.36 Å. In the thirty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.27 Å. In the thirty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.29 Å. In the fortieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.35 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Li25La7Nb8O48 by Materials Project

Li25Sr5La7Nb8O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one NbO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–1.91 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 trigonal pyramid, and a faceface with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the sixth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.26 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of Li–O bond distances ranging from 1.83–2.17 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two NbO6 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.51 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.78–1.87 Å. In the fourteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. In the fifteenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Li–O bond length. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–2.24 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one NbO6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the eighteenth Li site, Li is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three NbO6 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.91–2.21 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two NbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.87 Å) and one longer (2.19 Å) Li–O bond lengths. In the twenty-second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.58 Å. In the twenty-fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.72 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.72 Å. In the fifth Sr site, Sr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.56 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. In the third La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.36–2.61 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.44–2.81 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a faceface with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.77 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.71 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the sixth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.04 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.26 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five LiO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Li, two La, and one Nb atom. In the second O site, O is bonded in a 7-coordinate geometry to four Li, one Sr, one La, and one Nb atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the fourth O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the fifth O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two La, and one Nb atom. In the seventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted corner-sharing OLiLa2Nb tetrahedra. In the eighth O site, O is bonded to one Li, one Sr, one La, and one Nb atom to form distorted OSrLiLaNb tetrahedra that share corners with four OLiLa2Nb tetrahedra and an edgeedge with one OSrLiLaNb tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one La, and one Nb atom. In the eleventh O site, O is bonded to one Li, two La, and one Nb atom to form distorted OLiLa2Nb tetrahedra that share corners with three OLiLa2Nb tetrahedra and edges with two OSrLiLaNb tetrahedra. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Li and one La atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Nb atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Li, one Sr, one La, and one Nb atom. In the fifteenth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ti2O7 by Materials Project

Gd2Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.45 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the seventh Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with three GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. In the eighth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.77 Å. In the ninth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with four GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the tenth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with five GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. In the eleventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.83 Å. In the twelfth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with four GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.98–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with three GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with seven OGdTi3 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with ten OGd2Ti2 tetrahedra and an edgeedge with one OGd3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Gd3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Gd3+ and three Ti4+ atoms to form distorted OGdTi3 tetrahedra that share corners with two OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-eighth O2- site, O2- is bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb9(Fe3S10)2 by Materials Project

Yb9(Fe3S10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Yb+2.44+ sites. In the first Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, a cornercorner with one FeS5 square pyramid, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Yb–S bond distances ranging from 2.72–2.85 Å. In the second Yb+2.44+ site, Yb+2.44+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.63–3.02 Å. In the third Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the fourth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.63–3.00 Å. In the fifth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.95 Å. In the sixth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with five YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.87 Å. In the seventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.91 Å. In the eighth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.64–2.99 Å. In the ninth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the tenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.89 Å. In the eleventh Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.90 Å. In the twelfth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with six YbS6 octahedra, edges with two equivalent FeS6 octahedra, edges with three YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Yb–S bond distances ranging from 2.70–2.99 Å. In the thirteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.68–2.91 Å. In the fourteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with six YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–2.91 Å. In the fifteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, corners with three FeS4 tetrahedra, edges with two FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Yb–S bond distances ranging from 2.65–2.95 Å. In the sixteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, edges with five YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.75–2.88 Å. In the seventeenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a cornercorner with one FeS4 tetrahedra, edges with two YbS6 octahedra, edges with two FeS6 octahedra, and an edgeedge with one FeS5 square pyramid. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Yb–S bond distances ranging from 2.73–2.85 Å. In the eighteenth Yb+2.44+ site, Yb+2.44+ is bonded to six S2- atoms to form YbS6 octahedra that share edges with two equivalent FeS6 octahedra, edges with four YbS6 octahedra, and an edgeedge with one FeS5 square pyramid. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS5 square pyramid and edges with six YbS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.47 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with five YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.75 Å. In the fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven YbS6 octahedra and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–S bond distances ranging from 2.18–2.27 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.79 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with eight YbS6 octahedra and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.15–2.78 Å. In the seventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with nine YbS6 octahedra, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Fe–S bond distances ranging from 2.17–2.32 Å. In the ninth Fe3+ site, Fe3+ is bonded to five S2- atoms to form distorted FeS5 square pyramids that share a cornercorner with one FeS6 octahedra, corners with two YbS6 octahedra, a cornercorner with one FeS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 66–81°. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with seven YbS6 octahedra, an edgeedge with one FeS5 square pyramid, and a faceface with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.73 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with eight YbS6 octahedra, a cornercorner with one FeS5 square pyramid, a faceface with one YbS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Fe–S bond distances ranging from 2.18–2.40 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.42 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the ninth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Yb+2.44+ and two Fe3+ atoms. In the thirteenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the fourteenth S2- site, S2- is bonded to four Yb+2.44+ and one Fe3+ atom to form distorted edge-sharing SYb4Fe square pyramids. In the fifteenth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid and an edgeedge with one SYb4Fe square pyramid. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb+2.44+ and one Fe3+ atom. In the seventeenth S2- site, S2- is bonded in a see-saw-like geometry to three Yb+2.44+ and one Fe3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Yb+2.44+ and two Fe3+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Yb+2.44+ atoms. In the twentieth S2- site, S2- is bonded to three Yb+2.44+ and two Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb3Fe2 square pyramid, edges with two equivalent SYb4Fe square pyramids, and a faceface with one SYb3F

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8BC7O40 by Materials Project

Sr16Cu8BC7O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.18 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the eleventh Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids and faces with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.75 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share edges with two CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.23 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.69 Å. There are eight inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the second Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.49 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and a faceface with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.62 Å. In the sixth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. In the seventh Cu+2.12+ site, Cu+2.12+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the eighth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two CuO5 square pyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are seven inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirty-fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Cu+2.12+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Cu+2.12+, and one C4+ atom. In the fortieth O2- site, O2- is bonded to four Sr2+ and two Cu+2.12+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.31–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. The Si–O bond length is 1.71 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.86 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-third N site, N is bonded to one Y, one Al, and two Si atoms to form NYAlSi2 tetrahedra that share a cornercorner with one NYAl2Si tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-sixth N site, N is bonded to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La3Si3O12F by Materials Project

Ba2La3Si3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.99 Å. The Ba–F bond length is 2.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. The Ba–F bond length is 2.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.64–2.89 Å. The Ba–F bond length is 2.68 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with six LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.60 Å. The La–F bond length is 2.55 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. The La–F bond length is 2.34 Å. In the third La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.63 Å. The La–F bond length is 2.57 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the sixth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. The La–F bond length is 2.47 Å. In the seventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. The La–F bond length is 2.57 Å. In the eighth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. The La–F bond length is 2.57 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.57 Å. In the tenth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. The La–F bond length is 2.49 Å. In the eleventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. The La–F bond length is 2.59 Å. In the twelfth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.61 Å. The La–F bond length is 2.58 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ga6Si3(HO12)2 by Materials Project

Ca6Ga6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.52 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the tenth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is three shorter (1.84 Å) and one longer (1.90 Å) Ga–O bond length. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn20O40 by Materials Project

Li9Mn20O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the twelfth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the thirteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventeenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eighteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the nineteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twentieth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirty-six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si4H18O25 by Materials Project

(Ca4Al8Si8H33O49)2(H2)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen molecules, one water molecule, and one Ca4Al8Si8H33O49 framework. In the Ca4Al8Si8H33O49 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.67 Å. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–2.18 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.93 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.94 Å. In the sixth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the eighth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.83–2.36 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are thirty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are forty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.48 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one H1+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb24(CuS8)5 by Materials Project

Nb24(CuS8)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-four inequivalent Nb+3.12+ sites. In the first Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the second Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. In the third Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fifth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the sixth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the seventh Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the eighth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the ninth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–S bond distances ranging from 2.49–2.54 Å. In the tenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. In the eleventh Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.57 Å. In the twelfth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the thirteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.60 Å. In the fourteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the fifteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–S bond distances ranging from 2.50–2.55 Å. In the sixteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.64 Å. In the seventeenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.64 Å. In the eighteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the nineteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twentieth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.59 Å. In the twenty-first Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twenty-second Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-third Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.57 Å. In the twenty-fourth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.35 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twentieth S2- site, S2- is bonded to four Nb+3.12+ atoms to form distorted SNb4 trigonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, corners with two equivalent SNb4 trigonal pyramids, and edges with two equivalent SNb6 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, edges with six SNb6 pentagonal pyramids, and edges with two equivalent SNb4 trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+3.12+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Nb+3.12+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share corners with two equivalent SNb6 pentagonal pyramids, a cornercorner with one SNb4 trigonal pyramid, and edges with seven SNb6 pentagonal pyramids. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the thirty-second S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share corners with two equivalent SNb6 pentagonal pyramids, a cornercorner with one SNb4 trigonal pyramid, and edges with seven SNb6 pentagonal pyramids. In the thirty-third S2- site, S2- is bonded to six Nb+3.12+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Nb+3.12+ and three Cu1+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+3.12+ atoms. In the thirty-seventh S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, edges with six SNb6 pentagonal pyramids, and edges with two equivalent SNb4 trigonal pyramids. In the thirty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the thirty-ninth S2- site, S2- is bonded to four Nb+3.12+ atoms to form distorted SNb4 trigonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, corners with two equivalent SNb4 trigonal pyramids, and edges with two equivalent SNb6 pentagonal pyramids. In the fortieth S2- site, S2- is bonded in a distorted rectangu

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3SmP3O12F by Materials Project

NaCa3SmP3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. The Ca–F bond length is 2.39 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with three SmO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. The Ca–F bond length is 2.39 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. The Ca–F bond length is 2.34 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. The Ca–F bond length is 2.43 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.36 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.54 Å. The Sm–F bond length is 2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. The Sm–F bond length is 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.50 Å. The Sm–F bond length is 2.31 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with two SmO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1

36 MATERIALS SCIENCE↗