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Materials Data on KLiMg30O31 by Materials Project

KLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–O bond distances ranging from 2.32–2.41 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.96–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.93–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to one K1+, one Li1+, and four Mg2+ atoms to form distorted OKLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.04 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. In the tenth Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.88 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.48 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.47 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.52 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.24 Å) and five longer (2.25 Å) Na–O bond lengths. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (1.94 Å) and four longer (2.15 Å) Li–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (1.95 Å) and four longer (2.09 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.12 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li31Al8O32 by Materials Project

K8Li31Al8O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.26 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.85–3.06 Å. In the sixth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. In the seventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. There are thirty-one inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.23 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.45 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the seventeenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eighteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the nineteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.14 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the twenty-ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the thirtieth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co3O7 by Materials Project

Li4Co3O7 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.08–2.26 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 CoO6 octahedra, edges with five CoO6 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 2.06–2.25 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 CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Li1+ and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the third Mg site, Mg is bonded to one B and five O atoms to form a mixture of distorted corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Mg–B bond length is 2.35 Å. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgBO5 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.04–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg site, Mg is bonded to one B and five O atoms to form MgBO5 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Mg–B bond length is 2.23 Å. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to one B and five O atoms to form a mixture of corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Mg–B bond length is 2.26 Å. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.03–2.14 Å. B is bonded to five Mg atoms to form BMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OHfMg4 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and edges with two OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded to four Mg and one Hf atom to form OHfMg4 square pyramids that share corners with four OMg6 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMg30O31 by Materials Project

KNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of K–O bond distances ranging from 2.30–2.39 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Na–O bond distances ranging from 2.04–2.29 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.95–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.93–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mg–O bond distances ranging from 1.98–2.15 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.13 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.15 Å) and four longer (2.18 Å) Mg–O bond lengths. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and four Mg2+ atoms to form OKNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(WBr3)5 by Materials Project

W5Br12SbBr3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four antimony tribromide molecules and two W5Br12 ribbons oriented in the (0, 1, 0) direction. In each W5Br12 ribbon, there are ten inequivalent W+3.60+ sites. In the first W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.65 Å. In the second W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the third W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.71 Å. In the fourth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.55–2.66 Å. In the fifth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.73 Å. In the sixth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.66 Å. In the seventh W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.67 Å. In the eighth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the ninth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.70 Å. In the tenth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.56–2.72 Å. There are twenty-four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+3.60+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the third Br1- site, Br1- is bonded in a 10-coordinate geometry to three W+3.60+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+3.60+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two W+3.60+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+3.60+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the seventeenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twentieth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-third Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.37 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 MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mn–O bond distances ranging from 1.80–2.22 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.35 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form distorted OLi3Mn2 square pyramids that share corners with five OLi3Mn3 octahedra, edges with five OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–86°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi3Mn3 octahedra, edges with ten OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two equivalent OLi3Mn2 square pyramids, and edges with seven OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi3Mn3 octahedra, a cornercorner with one OLi3Mn2 square pyramid, and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with five OLi3Mn3 octahedra and edges with ten OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with four OLi3Mn3 octahedra, corners with two equivalent OLi3Mn2 square pyramids, edges with seven OLi3Mn3 octahedra, and edges with three equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Al19 by Materials Project

Ta24Al19 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.64–3.43 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.93 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.79–3.07 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.65–3.21 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.27 Å. There are a spread of Ta–Al bond distances ranging from 2.84–2.89 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and nine Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.70–3.20 Å. In the sixth Ta site, Ta is bonded in a 1-coordinate geometry to five Ta and seven Al atoms. There are one shorter (2.73 Å) and one longer (3.33 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.65–3.05 Å. In the seventh Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.83–3.04 Å. There are a spread of Ta–Al bond distances ranging from 2.68–3.09 Å. In the eighth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. There are one shorter (2.67 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.70–2.86 Å. In the ninth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. The Ta–Ta bond length is 3.23 Å. There are a spread of Ta–Al bond distances ranging from 2.72–2.93 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to nine Ta and five Al atoms. There are one shorter (3.25 Å) and one longer (3.37 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.73–2.93 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and nine Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.20 Å. In the twelfth Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and eight Al atoms. There are a spread of Ta–Al bond distances ranging from 2.77–3.14 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.50–3.00 Å. In the second Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with eight AlTa12 cuboctahedra, an edgeedge with one AlTa7Al5 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.75 Å. In the third Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with ten AlTa12 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with seven AlTa7Al5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ta and four Al atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to twelve Ta atoms to form AlTa12 cuboctahedra that share corners with sixteen AlTa9Al3 cuboctahedra and faces with six AlTa7Al5 cuboctahedra. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with eight AlTa7Al5 cuboctahedra, edges with two AlTa9Al3 cuboctahedra, and faces with seven AlTa12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to nine Ta and three Al atoms to form AlTa9Al3 cuboctahedra that share corners with seven AlTa7Al5 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with six AlTa12 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.61 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with nine AlTa12 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with six AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.60 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. In the tenth Al site, Al is bonded to nine Ta and three Al atoms to form distorted AlTa9Al3 cuboctahedra that share corners with eight AlTa12 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with seven AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16(Mo3O8)7 by Materials Project

La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc8Ga15Cu29 by Materials Project

MgSc8Cu29Ga15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three Sc, ten Cu, and one Ga atom. There are two shorter (3.00 Å) and one longer (3.04 Å) Mg–Sc bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.48–3.26 Å. The Mg–Ga bond length is 2.91 Å. There are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.30 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Mg, eight Cu, and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.21 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.15 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.24 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.95 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.95–3.25 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.82–3.32 Å. Both Sc–Ga bond lengths are 2.87 Å. In the sixth Sc site, Sc is bonded in a 8-coordinate geometry to one Mg, fourteen Cu, and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.78–3.24 Å. Both Sc–Ga bond lengths are 2.86 Å. There are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.98 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.90 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.02 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.00 Å. There are a spread of Cu–Ga bond distances ranging from 2.58–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.17 Å. There are a spread of Cu–Ga bond distances ranging from 2.51–2.71 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to one Mg, three Sc, four Cu, and five Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.73 Å. In the seventh Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, four Cu, and four Ga atoms. There are one shorter (2.55 Å) and one longer (3.04 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.51–2.67 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, five Cu, and four Ga atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.57–2.78 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.40–2.78 Å. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.53 Å. In the eleventh Cu site, Cu is bonded in a 8-coordinate geometry to seven Cu and two Ga atoms. The Cu–Cu bond length is 2.96 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cu–Ga bond lengths. In the twelfth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are one shorter (2.92 Å) and one longer (3.04 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.33 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, six Cu, and one Ga atom. The Cu–Cu bond length is 2.85 Å. The Cu–Ga bond length is 2.33 Å. In the fourteenth Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.95 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.49 Å. In the sixteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and ten Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the eighteenth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.73 Å. There are one shorter (2.45 Å) and one longer (2.48 Å) Cu–Ga bond lengths. In the nineteenth Cu site, Cu is bonded in a 8-coordinate geometry to one Mg, three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.52 Å. There are thirteen inequivalent Ga sites. In the first Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.78 Å. In the second Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.80 Å. In the third Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.70 Å. In the fourth Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.76 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.63 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. In the ninth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.38 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. Both Ga–Ga bond lengths are 2.38 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted body-centered cubic geometry to one Mg and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(FeSe4)4 by Materials Project

Ba9Fe4Se16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.16–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.17–3.75 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.70 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.12–3.97 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.72 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.15–3.94 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. In the third Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. There are seventeen inequivalent Se+1.62- sites. In the first Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–53°. In the third Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the fourth Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–53°. In the fifth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the sixth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the seventh Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the eighth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the ninth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.54 Å. In the tenth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the eleventh Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.56 Å. In the twelfth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the thirteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. There are one shorter (2.41 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se+1.62- site, Se+1.62- is bonded in a square co-planar geometry to four Ba2+ atoms. In the seventeenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. The Se–Se bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl33O51 by Materials Project

LaAl33O51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.67–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two equivalent Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Al atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a linear geometry to two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe7O7F by Materials Project

LiFe7O7F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and three equivalent F1- atoms to form LiO2F3 trigonal bipyramids that share corners with two FeO5 trigonal bipyramids, corners with six equivalent LiO2F3 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are one shorter (2.11 Å) and one longer (2.14 Å) Li–O bond lengths. There are two shorter (2.07 Å) and one longer (2.09 Å) Li–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.15 Å. The Fe–F bond length is 2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. In the seventh Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. The Fe–F bond length is 2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OLiFe4 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share corners with eight OLiFe4 trigonal bipyramids and edges with six OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OLiFe4 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe2+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe2+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids. In the seventh O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids. F1- is bonded to three equivalent Li1+ and two Fe2+ atoms to form FLi3Fe2 trigonal bipyramids that share corners with two OFe5 trigonal bipyramids, corners with six equivalent FLi3Fe2 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are three shorter (2.10 Å) and three longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.88–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.90–2.17 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.14 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.11 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ni–O bond distances ranging from 1.87–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ni–O bond distances ranging from 1.93–2.12 Å. In the seventeenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Ni–

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(PO4)2 by Materials Project

LiMn2(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.87–2.18 Å. There are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.36 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.62 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.54 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.99–2.35 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.40 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–O bond distances ranging from 2.33–2.37 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.94–2.21 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Hf–O bond distances ranging from 2.00–2.31 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of corner and edge-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded to one K, four Mg, and one Hf atom to form OKHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗