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DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form HfN2O4 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (2.06 Å) and one longer (2.10 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.11–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.16 Å) and one longer (2.23 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Hf–N bond distances ranging from 2.16–2.19 Å. Both Hf–O bond lengths are 2.15 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.16 Å. There are one shorter (2.36 Å) and one longer (2.39 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.20 Å. There are two shorter (2.15 Å) and one longer (2.25 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN2O4 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Hf–N bond distances ranging from 2.11–2.23 Å. The Hf–O bond length is 2.37 Å. In the seventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN2O4 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.24 Å. The Hf–O bond length is 2.30 Å. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. The Hf–O bond length is 2.33 Å. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Hf–N bond distances ranging from 2.09–2.24 Å. The Hf–O bond length is 2.30 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.21 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.29 Å. In the twelfth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN2O4 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.19 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.16 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN2O4 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.08 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.23 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN2O4 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyrami

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(FeO2)2 by Materials Project

Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the sixth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, and edges with four ONa2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19V8(BO3)16 by Materials Project

Li19V8(BO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth 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 1.90–2.15 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the ninth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share edges with two VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.48 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the sixteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with three VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the third V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the fourth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.01 Å. In the fifth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.21 Å. In the sixth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the seventh V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.97–2.45 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the third O site, O is bonded to two Li, one V, and one B atom to form distorted corner-sharing OLi2VB tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one B atom. In the fifth O site, O is bonded to three Li, one V, and one B atom to form a mixture of distorted edge and corner-sharing OLi3VB trigonal bipyramids. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.07–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.39 Å. In the second Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.25 Å. The Sn–O bond length is 2.26 Å. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are one shorter (2.10 Å) and two longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.28 Å. In the fifth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.10–2.16 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.36 Å. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.12–2.30 Å. The Sn–O bond length is 2.31 Å. In the seventh Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.24 Å. The Sn–O bond length is 2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are a spread of Sn–O bond distances ranging from 2.16–2.23 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.19 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.22 Å. The Sn–O bond length is 2.44 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.28 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.18 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.31 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.19 Å) and one longer (2.29 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with three NSn4 tetrahedra. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, and edges with three NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyrami

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.28 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.13 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. The Zr–O bond length is 2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.33 Å. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. The Zr–O bond length is 2.32 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.26 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, and edges with four NZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the third

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mn4O8 by Materials Project

Ca3Mn4O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with five MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with two equivalent CaO6 octahedra, an edgeedge with one MnO5 square pyramid, edges with two MnO5 trigonal bipyramids, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent CaO6 octahedra, edges with three MnO5 square pyramids, and a faceface with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, corners with three MnO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with two MnO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ca–O bond distances ranging from 2.22–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with three MnO5 square pyramids, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of Ca–O bond distances ranging from 2.27–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with five MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO5 square pyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and edges with four MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five CaO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–83°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five CaO6 octahedra, corners with four MnO5 square pyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–79°. There are a spread of Mn–O bond distances ranging from 2.09–2.37 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five CaO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–78°. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five CaO6 octahedra, corners with four MnO5 square pyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four CaO6 octahedra, corners with four MnO5 square pyramids, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–79°. There are a spread of Mn–O bond distances ranging from 1.98–2.49 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–72°. There are a spread of Mn–O bond distances ranging from 1.94–2.39 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three CaO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–74°. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 64–77°. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with three OCa3Mn2 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with four OCa3Mn2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with six OCa3Mn2 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with two OCa3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, edges with two OCa2Mn3 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with seven OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, an edgeedge with one OCa2Mn3 trigonal bipyramid, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, edges with two OCa2Mn3 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Mn+2.50+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and two Mn+2.50+ atoms to form distorted OCa3Mn2 trigonal bipyramids that share corners with four OCa2Mn3 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with five OCa2Mn3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Ca2+ and two Mn+2.50+ atoms to form distorted OCa3Mn2 trigonal bipyramids that share corners with three OCa2Mn3 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with two OCa2Mn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa2Mn3 trigonal bipyramids, edges with five OCa3Mn2 trigonal bipyramids, and edges with two OCa2Mn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with two OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with two OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with four OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Mn+2.50+ atoms. In the sixteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with four OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.20 Å) and one longer (2.21 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.21 Å. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.32 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are two shorter (2.18 Å) and two longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.21 Å) and one longer (2.22 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are one shorter (2.12 Å) and two longer (2.14 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.34 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.28 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.20–2.27 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.27 Å. The Zr–O bond length is 2.28 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–N bond distances ranging from 2.16–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.27 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. The Zr–O bond length is 2.32 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.27 Å) and one longer (2.32 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form d

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(BO3)2 by Materials Project

LiMn2(BO3)2 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 to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are twelve inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.24 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.54 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.01–2.30 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the ninth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.15 Å. In the tenth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. In the eleventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the twelfth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.25 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are one shorter (2.08 Å) and two longer (2.12 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.19–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are two shorter (2.15 Å) and one longer (2.22 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.32 Å) and one longer (2.37 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Hf–N bond distances ranging from 2.09–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the sixth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. There are two shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.21 Å) and one longer (2.27 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Hf–N bond distances ranging from 2.11–2.19 Å. There are two shorter (2.14 Å) and one longer (2.17 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN3O3 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. The Hf–O bond length is 2.34 Å. In the eleventh Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.31 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.18 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.29 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Hf–N bond distances ranging from 2.12–2.23 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Hf–N bond distances ranging from 2.15–2.26 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, and edges with four NHf4 tetrahedra. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with seven NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with four NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, and edges with four NHf4 tetrahedra. In the third O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.13–2.15 Å. There are a spread of Hf–O bond distances ranging from 2.09–2.24 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.19 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.21 Å. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.20 Å. The Hf–O bond length is 2.31 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are one shorter (2.11 Å) and two longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.14–2.22 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.33 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. The Hf–O bond length is 2.28 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.12 Å. There are a spread of Hf–O bond distances ranging from 2.16–2.32 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.28 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.24 Å. The Hf–O bond length is 2.24 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, a cornercorner with one OHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 tetrahedra, edges with two NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyram

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZrMn5O15 by Materials Project

Y4ZrMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.68 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZrO7 pentagonal bipyramids, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.37 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.81 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.79 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.57 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.29 Å. In the second Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the sixth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.11 Å. In the tenth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OZrMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, and edges with three OY2ZrMn tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn te

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are three shorter (1.96 Å) and one longer (2.04 Å) Li–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.45 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.44 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.41 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.38 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.44 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.43 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.37 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.11 Å) and two longer (2.20 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.18 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.13–2.27 Å. There are one shorter (2.14 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.24 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN3O3 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with four HfN3O3 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.21 Å) and one longer (2.28 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.24 Å. The Hf–O bond length is 2.32 Å. In the eleventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN4O2 octahedra, corners with two HfN3O3 pentagonal pyramids, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.12–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.14–2.26 Å. The Hf–O bond length is 2.23 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.22 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. The Hf–O bond length is 2.22 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are one shorter (2.09 Å) and two longer (2.16 Å) Hf–N bond lengths. There are two shorter (2.15 Å) and one longer (2.23 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra, edges with four HfN4O2 octahedra, and edges with two HfN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. The Hf–O bond length is 2.30 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with three NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 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 four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.66 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.06 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.22 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.23 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, 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. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.46 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn5Fe3(BO3)8 by Materials Project

Li8Mn5Fe3(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. 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 two MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.44 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.42 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.46 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.41 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ti13Si2(SbO14)2 by Materials Project

Y4Ti13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. In the third Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. There are thirteen inequivalent Ti+3.85+ sites. In the first Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the second Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 2.04–2.47 Å. In the third Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fourth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.05–2.48 Å. In the sixth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.11–2.18 Å. In the seventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.51 Å. In the eighth Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two SiO4 tetrahedra and corners with four TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.07–2.35 Å. In the ninth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.06–2.23 Å. In the tenth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.53 Å. In the eleventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.29 Å. In the twelfth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.05–2.25 Å. In the thirteenth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.29–2.66 Å. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.34–2.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi2Sb trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twelfth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the nineteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn3Fe5(BO3)8 by Materials Project

Li8Mn3Fe5(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.40 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.48 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.45 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.47 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the nineteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 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 to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.35 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLi2MnB trigonal pyramid and an edgeedge with one OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent OLi2MnB trigonal pyramids and an edgeedge with one OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLi2MnB trigonal pyramid and an edgeedge with one OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.25+, and one B3+ atom.

36 MATERIALS SCIENCE↗