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Materials Data on Yb43Se45 by Materials Project

Yb43Se45 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty-one inequivalent Yb sites. In the first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the second Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with two equivalent YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.85 Å) and four longer (2.95 Å) Yb–Se bond lengths. In the third Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Yb–Se bond distances ranging from 2.81–2.97 Å. In the fourth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the fifth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share a cornercorner with one YbSe6 octahedra, corners with eight YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.82–2.97 Å. In the sixth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the seventh Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–Se bond distances ranging from 2.80–2.96 Å. In the eighth Yb site, Yb is bonded to six Se atoms to form edge-sharing YbSe6 octahedra. All Yb–Se bond lengths are 2.93 Å. In the ninth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with three YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–Se bond distances ranging from 2.84–2.97 Å. In the tenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.94–3.00 Å. In the eleventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, corners with four YbSe5 square pyramids, edges with seven YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–Se bond distances ranging from 2.91–3.03 Å. In the twelfth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with three YbSe6 octahedra, corners with six YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Yb–Se bond distances ranging from 2.83–2.97 Å. In the thirteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with six YbSe6 octahedra, and edges with four YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.90–3.01 Å. In the fourteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share edges with three YbSe6 octahedra and edges with nine YbSe5 square pyramids. All Yb–Se bond lengths are 2.93 Å. In the fifteenth Yb site, Yb is bonded to six Se atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Yb–Se bond lengths are 2.95 Å. In the sixteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.96–2.99 Å. In the seventeenth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with four YbSe6 octahedra, corners with five YbSe5 square pyramids, edges with five YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Yb–Se bond distances ranging from 2.82–2.98 Å. In the eighteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the nineteenth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.00 Å. In the twentieth Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with two equivalent YbSe6 octahedra, corners with seven YbSe5 square pyramids, edges with four YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Yb–Se bond distances ranging from 2.80–2.98 Å. In the twenty-first Yb site, Yb is bonded to five Se atoms to form YbSe5 square pyramids that share corners with five YbSe6 octahedra, corners with four YbSe5 square pyramids, and edges with six YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Yb–Se bond distances ranging from 2.80–2.94 Å. In the twenty-second Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, and edges with twelve YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-third Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-fourth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Yb–Se bond distances ranging from 2.93–3.02 Å. In the twenty-fifth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.03 Å. In the twenty-sixth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with five YbSe6 octahedra, a cornercorner with one YbSe5 square pyramid, edges with ten YbSe6 octahedra, and an edgeedge with one YbSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–Se bond distances ranging from 2.93–3.01 Å. In the twenty-seventh Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with four YbSe6 octahedra, corners with two equivalent YbSe5 square pyramids, edges with eight YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Yb–Se bond distances ranging from 2.94–3.02 Å. In the twenty-eighth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with six YbSe6 octahedra, and edges with six YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the twenty-ninth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with three YbSe5 square pyramids, edges with nine YbSe6 octahedra, and edges with two equivalent YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.92–2.99 Å. In the thirtieth Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share a cornercorner with one YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Se bond distances ranging from 2.92–2.97 Å. In the thirty-first Yb site, Yb is bonded to six Se atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with nine YbSe6 octahedra, and edges with three YbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–Se bond distances ranging from 2.91–2.97 Å. There are thirty-three inequivalent Se sites. In the first Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the second Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two equivalent SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the third Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fourth Se site, Se is bonded to five Yb atoms to form SeYb5 square pyramids that share corners with nine SeYb5 square pyramids, edges with two SeYb6 octahedra, and edges with four SeYb5 square pyramids. In the fifth Se site, Se is bonded to five Yb atoms to form SeY

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi25O39 by Materials Project

Bi25FeO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four BiO5 square pyramids. All Fe–O bond lengths are 1.93 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the eleventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.69 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.46 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.59 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V5O12 by Materials Project

Li7V5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are ten inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the sixth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the seventh V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the eighth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the ninth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the tenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.96–1.99 Å. There are one shorter (2.08 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.94 Å) and one longer (1.99 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.99–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.09 Å) and one longer (2.15 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.99–2.13 Å. There are one shorter (2.08 Å) and one longer (2.11 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. The Ti–O bond length is 2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.97–2.10 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.07 Å. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 2.00–2.07 Å. The Ti–O bond length is 2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.06 Å. There are one shorter (2.09 Å) and one longer (2.12 Å) Ti–O bond lengths. In the fifteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.00–2.07 Å. The Ti–O bond length is 2.11 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.11 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OT

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca5Fe5(CoO8)3 by Materials Project

Sr3Ca5Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the sixth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighteenth O site, O is bonded to two Sr, two Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twentieth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twenty-second O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with ten OSr2Ca2FeCo octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-fourth O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm31(CuSe16)3 by Materials Project

Sm31(CuSe16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.31 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.45 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.29 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.43 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.41 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.34 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.40 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.42 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.30 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.21 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.30 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the nineteenth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.92–3.23 Å. In the twentieth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. In the twenty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the twenty-second Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.35 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.29 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.37 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the twenty-seventh Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. In the twenty-eighth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.20 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.42 Å. In the thirty-first Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.63–2.93 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.62–2.94 Å. In the third Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.67–2.85 Å. There are forty-eight inequivalent Se sites. In the first Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with four SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the second Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the third Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with six SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the fourth Se site, Se is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with four SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with two SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 42–86°. In the sixth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with seven SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and a faceface with one SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the seventh Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with eight SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with five SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm6 octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the eighth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the ninth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 16–48°. In the tenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with five SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 21–87°. In the eleventh Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–89°. In the twelfth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with four SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the thirteenth Se site, Se is bonded to five Sm atoms to form SeSm5 square pyramids that share corners with eight SeSm6 octahedra, corners with five SeSm5 square pyramids, edges with two SeSm6 octahedra, edges with six SeSm5 square pyramids, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fourteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with eight SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the fifteenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with six SeSm5Cu octahedra, corners with two SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the sixteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the seventeenth Se site, Se is bonded to six Sm atoms to form distorted SeSm6 octahedra that share corners with eight SeSm6 octahedra, corners with seven SeSm5 square pyramids, edges with three SeSm6 octahedra, edges with three SeSm5 square pyramids, faces with two SeSm6 octahedra, and faces with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V6Cu4O21 by Materials Project

Mg2V6Cu4O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.06 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two CuO5 trigonal bipyramids, and corners with three MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two MgO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.36 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.30 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn35Cu17 by Materials Project

Cu17Zn35 is gamma-brass-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.54–2.85 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.73 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the fourth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.89 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.52–2.88 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to two Cu and eleven Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.87 Å. In the seventh Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.53–2.86 Å. In the eighth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Zn bond distances ranging from 2.52–2.85 Å. In the ninth Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. Both Cu–Cu bond lengths are 2.72 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.85 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to one Cu and eleven Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.54–2.74 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the fourteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the fifteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Cu and ten Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.53–2.72 Å. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.62 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to three Cu and nine Zn atoms. There are a spread of Cu–Zn bond distances ranging from 2.55–2.63 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to six Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.71 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.75 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to five Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Cu and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the twelfth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.68 Å. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.84 Å. In the seventeenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.65 Å. In the eighteenth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.85 Å. In the nineteenth Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.88 Å. In the twenty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are two shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.87 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.65 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. There are one shorter (2.67 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Cu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.83 Å. In the twenty-seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.87 Å. In the twenty-eighth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.85 Å. In the thirtieth Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. Both Zn–Zn bond lengths are 2.85 Å. In the thirty-first Zn site, Zn is bonded in a 11-coordinate geometry to five Cu and six Zn atoms. The Zn–Zn bond length is 2.86 Å. In the thirty-second Zn site, Zn is bonded in a 11-coordinate geometry to four Cu and seven Zn atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms. In the thirty-fifth Zn site, Zn is bonded in a 1-coordinate geometry to three Cu and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Bi4(PdO10)2 by Materials Project

Li15Bi4(PdO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.73 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two BiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.04–2.64 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with two BiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.13–2.44 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.04–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with three LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with two BiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with two BiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.59 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.68 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.96–2.06 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.96–2.07 Å. There are four inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. In the second Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with six LiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. In the third Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with six LiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the fourth Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi3BiPd trigonal bipyramids that share corners with five OLi4BiPd octahedra, a cornercorner with one OLi4Bi square pyramid, edges with four OLi4BiPd octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 2–27°. In the second O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form distorted OLi4BiPd octahedra that share corners with four OLi4BiPd octahedra, edges with nine OLi4Bi2 octahedra, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–22°. In the third O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi4Bi2 octahedra, edges with eleven OLi4Bi2 octahedra, and an edgeedge with one OLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 3–19°. In the fourth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi5Bi octahedra, a cornercorner with one OLi3BiPd trigonal bipyramid, edges with eight OLi5Bi octahedra, and edges with three OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Pd4+, and one Bi+4.25+ atom. In the sixth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form distorted OLi5Bi octahedra that share corners with four OLi4Bi2 octahedra, a cornercorner with one OLi4Bi square pyramid, edges with ten OLi4BiPd octahedra, and edges with two OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Bi+4.25+ atoms to form OLi4Bi2 octahedra that share corners with four OLi4BiPd octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with six OLi4BiPd octahedra, an edgeedge with one OLi4Bi square pyramid, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–14°. In the eighth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi4BiPd octahedra that share corners with five OLi4Bi2 octahedra, a cornercorner with one OLi3BiPd trigonal bipyramid, edges with seven OLi4BiPd octahedra, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–20°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Pd4+, and one Bi+4.25+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi5Bi octahedra and edges with twelve OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with two OLi4Bi2 octahedra, corners with two equivalent OLi4Bi square pyramids, edges with nine OLi4BiPd octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. In the twelfth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form distorted OLi4BiPd octahedra that share corners with four OLi5Bi octahedra and edges with ten OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi4BiPd octahedra that share corners with four OLi4Bi2 octahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16Nb5N19 by Materials Project

Ba16Nb5N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share a cornercorner with one BaN5 square pyramid, corners with five NbN4 tetrahedra, and an edgeedge with one BaN5 square pyramid. There are a spread of Ba–N bond distances ranging from 2.63–3.17 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.34 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.62–3.23 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.45 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.10 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.16 Å. In the twelfth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 square pyramids that share a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN5 trigonal bipyramid, edges with two NbN4 tetrahedra, and an edgeedge with one BaN5 trigonal bipyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.91 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.31 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.17 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.61–3.25 Å. In the sixteenth Ba2+ site, Ba2+ is bonded to five N3- atoms to form distorted BaN5 trigonal bipyramids that share corners with five NbN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.73–3.04 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, and an edgeedge with one BaN5 square pyramid. There are a spread of Nb–N bond distances ranging from 1.95–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one NbN4 tetrahedra and a cornercorner with one BaN5 trigonal bipyramid. There are a spread of Nb–N bond distances ranging from 1.94–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one BaN5 square pyramid and corners with three BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.98–2.00 Å. In the fourth Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two BaN5 trigonal bipyramids. There are a spread of Nb–N bond distances ranging from 1.95–2.00 Å. In the fifth Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two BaN5 trigonal bipyramids and an edgeedge with one BaN5 square pyramid. There are a spread of Nb–N bond distances ranging from 1.98–2.00 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted octahedral geometry to five Ba2+ and one Nb5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi25O39 by Materials Project

TlBi25O39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with eleven BiO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.18–2.21 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.61 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.57 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.36 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. In the twentieth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.71 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.45 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.42 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Bi–O bond lengths. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form distorted corner-sharing OTlBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.48 Å. Both Zr–O bond lengths are 2.24 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 4–62°. There are a spread of Zr–N bond distances ranging from 2.20–2.26 Å. The Zr–O bond length is 2.19 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.41 Å. Both Zr–O bond lengths are 2.26 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with two ZrN5O octahedra and edges with two equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.07 Å) and two longer (2.19 Å) Zr–N bond lengths. There are one shorter (2.22 Å) and two longer (2.30 Å) Zr–O bond lengths. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ZrN3O3 octahedra and edges with five ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.34 Å. In the sixth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.24 Å. The Zr–O bond length is 2.21 Å. In the seventh Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. There are one shorter (2.14 Å) and one longer (2.16 Å) Zr–O bond lengths. In the eighth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Zr–N bond lengths. There are two shorter (2.23 Å) and one longer (2.47 Å) Zr–O bond lengths. In the ninth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.25 Å. The Zr–O bond length is 2.19 Å. In the tenth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.50 Å. Both Zr–O bond lengths are 2.41 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to four Zr+3.80+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with four equivalent OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the sixth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the eighth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share a cornercorner with one OZr4 tetrahedra, corners with four equivalent NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the ninth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the fourth O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(La2Se3)4 by Materials Project

Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(Mo3Se4)4 by Materials Project

Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.64 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form distorted MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the seventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one CoSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. In the eighth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the ninth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. In the tenth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the eleventh Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the twelfth Mo+2.50+ site, Mo+2.50+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one CoSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Co–Se bond distances ranging from 2.32–2.44 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Co2+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Co2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(Mo3S4)2 by Materials Project

Li3Mo6S8 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 S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6MnS10 by Materials Project

Nd6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.09 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.31 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.33 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.35 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.30 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.22 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.24 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.38 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.29 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.22 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.29 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.11 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.10 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.10 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.31 Å. In the seventeenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.21 Å. In the eighteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.23 Å. In the nineteenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.21 Å. In the twentieth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.17 Å. In the twenty-first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.17 Å. In the twenty-second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.33 Å. In the twenty-third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.29 Å. In the twenty-fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.17 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.29 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.27 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.24 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.46–2.98 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Nd3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form distorted corner-sharing SNd4Mn trigonal bipyramids. In the eighteenth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with three SNd5 square pyramids, edges with two SNd5 square pyramids, and edges with three SNd4Mn trigonal bipyramids. In the nineteenth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with four SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with two SNd5 square pyramids, an edgeedge with one SNd5 trigonal bipyramid, and a faceface with one SNd5 trigonal bipyramid. In the twentieth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form distorted SNd4Mn trigonal bipyramids that share a cornercorner with one SNd5 square pyramid, corners with two SNd4Mn trigonal bipyramids, and an edgeedge with one SNd5 square pyramid. In the twenty-first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 square pyramids. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the twenty-third S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with two equivalent SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with four SNd5 square pyramids, and a faceface with one SNd5 square pyramid. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirtieth S2- site, S2- is bonded to four Nd3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SNd4Mn trigonal bipyramids. In the thirty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the thirty-second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirty-third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with seven SNd5 square pyramids, a cornercorner with one SNd5 trigonal bipyramid, an edgeedge with one SNd5 square pyramid, edges with two SNd4Mn trigonal bipyramids, and faces with two SNd5 square pyramids. In the thirty-fourth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with five SNd5 square pyramids, corners with three SNd4Mn trigonal bipyramids, edges with three SNd5 square pyramids, an edgeedge with one SNd5 trigonal bipyramid, and a faceface with one SNd5 square pyramid. In the thirty-fifth S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SNd5 trigonal bipyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the thirty-eighth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with four SNd5 square pyramids, corners with five SNd4Mn trigonal bipyramids, edges with two SNd5 square pyramids, and faces with two SNd5 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Nd3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with three SNd5 square pyramids, a cornercorner with one SNd4Mn trigonal bipyramid, edges with four SNd5 square pyramids, edges with two SNd4Mn trigonal bipyramids, and a faceface with one SNd5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3CrO8 by Materials Project

Li3V3CrO8 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 six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.13–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+3.33+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two equivalent OLi3VCr2 octahedra, corners with seven OLi2V3 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3VCr2 octahedra, corners with six OLi2V2Cr square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3VCr2 octahedra, corners with three OLi2V2Cr square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Cr3+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2VCr2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with three OLi3V3 octahedra, corners with six OLi2VCr2 square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V2Cr octahedra, corners with seven OLi2V2Cr square pyramids, edges with three OLi3V2Cr octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2V2Cr square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 2°. In the twelfth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2VCr2 square pyramids, edges with four OLi3V2Cr octahedra, and edges with four OLi2V3 square pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, one V+3.33+, and two Cr3+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V2Cr square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fifteenth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗