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DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.13–3.24 Å. Both Ba–O bond lengths are 3.09 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.81 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sm–N bond distances ranging from 2.42–2.51 Å. The Sm–O bond length is 2.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Sm–N bond distances ranging from 2.36–2.51 Å. The Sm–O bond length is 2.39 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Sm–N bond distances ranging from 2.37–2.51 Å. The Sm–O bond length is 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Al–N bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.04 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–N bond distances ranging from 1.72–1.93 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with six NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the tenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the eleventh N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. In the twentieth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with three NSm2Si2 tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Au by Materials Project

Mg16AuAl12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.28 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Au, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. The Mg–Au bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.35 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and six Al atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Mg bond lengths. The Mg–Au bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 Å. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.10 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. The Mg–Au bond length is 2.84 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.20 Å. The Mg–Au bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. The Mg–Mg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.12 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one Au, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. The Mg–Au bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.25 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and seven Al atoms. There are a spread of Mg–Al bond distances ranging from 3.05–3.37 Å. In the fourteenth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Au, and five Al atoms. The Mg–Au bond length is 2.87 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.20 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.26 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Au, and five Al atoms. The Mg–Au bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.08 Å. Au is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Au–Al bond distances ranging from 2.70–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.73 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 1-coordinate geometry to six Mg, one Au, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Au, and three Al atoms. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeOF3 by Materials Project

Li3FeOF3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two FeO3F3 octahedra, corners with four LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiF6 octahedra, corners with four FeO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. All Li–O bond lengths are 2.10 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the second 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 equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the third 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 equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the fourth 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 equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. There are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe3(PO4)4 by Materials Project

Na6Fe3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.63 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.43 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 73–77°. There are a spread of Fe–O bond distances ranging from 2.09–2.12 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Fe–O bond distances ranging from 2.08–2.12 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–62°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeOOH sheet oriented in the (0, 1, 1) direction. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.88–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.44 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Fe–O bond distances ranging from 1.84–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO5 trigonal bipyramids and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.14 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Fe–O bond distances ranging from 1.89–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO5 trigonal bipyramids and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc2(BRh)12 by Materials Project

ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg30O31 by Materials Project

RbLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Rb–O bond distances ranging from 2.38–2.46 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, 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 Li–O bond distances ranging from 2.14–2.30 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Mg–O bond distances ranging from 1.90–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.93–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 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 2.06–2.23 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, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, 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 1.97–2.12 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 octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 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 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.89–2.25 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 RbO6 octahedra, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 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, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 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, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mg–O bond distances ranging from 1.96–2.18 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, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 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 LiO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–7°. 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 MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 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 LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 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 trigonal bipyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.13–2.45 Å. There are seventeen inequivalent O2- sites. In the first 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 octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 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 one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth 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 twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 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 0–8°. In the seventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the eleventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth 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 2–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with five MgO5 square pyramids, edges with three MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.96–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 trigonal pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.02–2.53 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.07 Å) and two longer (2.23 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.07–2.53 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the ninth Mg site, Mg is bonded in a distorted T-shaped geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.70 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with five MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.07–2.59 Å. Hf is bonded to five O atoms to form HfO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with three OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two equivalent Mg and two equivalent Hf atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe8Ni3O16 by Materials Project

Fe8Ni3ZnO16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.02 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.08 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.12 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share an edgeedge with one OZnFe3 tetrahedra and an edgeedge with one OFe4 trigonal pyramid. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+, one Ni2+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share an edgeedge with one OZnFe3 tetrahedra and an edgeedge with one OFe4 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, two Ni2+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the thirty-first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted edge-sharing OZnFe3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd2TeO6 by Materials Project

MnCd2TeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Mn–O bond distances ranging from 2.16–2.42 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.52 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Cd–O bond distances ranging from 2.26–2.48 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.50 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is five shorter (1.97 Å) and one longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with five OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the second O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, and edges with three OMn2CdTe tetrahedra. In the third O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OCd3Te trigonal pyramid. In the fourth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form distorted OCd3Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the sixth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with six OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the seventh O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with four OMn2CdTe trigonal pyramids, an edgeedge with one OCd3Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMn2CdTe trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the tenth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with three OMn2CdTe trigonal pyramids, an edgeedge with one OMn2CdTe tetrahedra, and edges with three OMnCd2Te trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Cd2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCd3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Si2Mo3 by Materials Project

Al4Mo3Si2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.79 Å. There are two shorter (2.77 Å) and one longer (2.81 Å) Mo–Si bond lengths. In the third Mo site, Mo is bonded in a 10-coordinate geometry to seven Al and three Si atoms. There are a spread of Mo–Al bond distances ranging from 2.67–2.81 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Mo–Si bond lengths. In the fourth Mo site, Mo is bonded in a distorted q6 geometry to eight Al and two equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.81 Å. Both Mo–Si bond lengths are 2.61 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Al and six Si atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Mo–Al bond lengths. There are a spread of Mo–Si bond distances ranging from 2.75–2.85 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five Mo, two Al, and three equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. There are a spread of Al–Si bond distances ranging from 2.75–2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.82 Å. There are one shorter (2.60 Å) and one longer (2.61 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to five Mo, three equivalent Al, and two equivalent Si atoms. There are one shorter (2.73 Å) and two longer (2.81 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.62 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to five Mo, four Al, and one Si atom. The Al–Si bond length is 2.57 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to five Mo and five Al atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms. There are one shorter (2.68 Å) and two longer (2.84 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted q6 geometry to five Mo and five Al atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mo, two equivalent Al, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe25O32 by Materials Project

Fe25O32 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Fe+2.56+ sites. In the first Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.12 Å) and four longer (2.20 Å) Fe–O bond lengths. In the second Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the third Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fourth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. In the fifth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe+2.56+ site, Fe+2.56+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.75 Å. In the seventh Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.41 Å. In the eighth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the ninth Fe+2.56+ site, Fe+2.56+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.66 Å. In the tenth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.45 Å. In the eleventh Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.19–2.70 Å. In the twelfth Fe+2.56+ site, Fe+2.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.22 Å) Fe–O bond lengths. In the thirteenth Fe+2.56+ site, Fe+2.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.20–2.65 Å. In the fourteenth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the fifteenth Fe+2.56+ site, Fe+2.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.56+ atoms to form distorted edge-sharing OFe6 octahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Fe+2.56+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.56+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to six Fe+2.56+ atoms. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to five Fe+2.56+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the thirteenth O2- site, O2- is bonded to six Fe+2.56+ atoms to form distorted OFe6 pentagonal pyramids that share corners with four OFe5 trigonal bipyramids, edges with two OFe5 trigonal bipyramids, and faces with two equivalent OFe6 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the sixteenth O2- site, O2- is bonded to five Fe+2.56+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe6 pentagonal pyramids, an edgeedge with one OFe6 pentagonal pyramid, and edges with two equivalent OFe5 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.56+ atoms. In the eighteenth O2- site, O2- is bonded to five Fe+2.56+ atoms to form distorted OFe5 trigonal bipyramids that share corners with two equivalent OFe6 pentagonal pyramids, a cornercorner with one OFe5 trigonal bipyramid, an edgeedge with one OFe6 pentagonal pyramid, and edges with two equivalent OFe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3GeAs5 by Materials Project

Zr3GeAs5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.99 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the third Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–2.99 Å. In the fourth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.00 Å. In the fifth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.01 Å. In the sixth Zr+3.67+ site, Zr+3.67+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Zr–As bond distances ranging from 2.83–3.01 Å. In the seventh Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the eighth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.03 Å. In the ninth Zr+3.67+ site, Zr+3.67+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Zr–As bond distances ranging from 2.82–3.03 Å. In the tenth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. In the eleventh Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.81–3.02 Å. In the twelfth Zr+3.67+ site, Zr+3.67+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Zr–As bond distances ranging from 2.79–3.01 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. In the second Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.59 Å) and two longer (2.82 Å) Ge–As bond lengths. In the third Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.82 Å) Ge–As bond lengths. In the fourth Ge4+ site, Ge4+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are two shorter (2.60 Å) and two longer (2.81 Å) Ge–As bond lengths. There are twenty inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.90 Å. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to five Zr+3.67+ atoms. In the fifth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.88 Å. In the ninth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent As3- atoms. Both As–As bond lengths are 2.89 Å. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the eleventh As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the twelfth As3- site, As3- is bonded in a 7-coordinate geometry to five Zr+3.67+ and two equivalent Ge4+ atoms. In the thirteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fourteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the fifteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the sixteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the seventeenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the eighteenth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms. In the nineteenth As3- site, As3- is bonded in a 6-coordinate geometry to four Zr+3.67+ and two equivalent Ge4+ atoms. In the twentieth As3- site, As3- is bonded in a 8-coordinate geometry to four Zr+3.67+ and four As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU2(BRh)12 by Materials Project

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiOF5 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. All Li–O bond lengths are 2.19 Å. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.87–2.32 Å. There are two shorter (2.18 Å) and one longer (2.35 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.64 Å. The Li–F bond length is 2.28 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.96–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.94–2.47 Å. The Li–F bond length is 2.20 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are two shorter (2.27 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.04–2.09 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the second V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with four LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. The V–F bond length is 2.17 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) V–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi3V3 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with three OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with three OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with four OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs8(Re4S9)3 by Materials Project

Cs8(Re4S9)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.35–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.36–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.87 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.34–4.16 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.01 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.01 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.31–3.94 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.44–3.96 Å. There are twelve inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.52 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.43–2.52 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fourth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.48 Å. In the fifth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the sixth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the seventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the eighth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SCs2S2 trigonal pyramid and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.48 Å. In the ninth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the tenth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. In the eleventh Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. In the twelfth Re+3.83+ site, Re+3.83+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.46 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.12 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.83+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.83+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Re+3.83+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.15 Å. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Re+3.83+, and one S2- atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.83+, and one S2- atom. The S–S bond length is 2.08 Å. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the twenty-seventh S2- site, S2- is bonded to two Cs1+ and two S2- atoms to form distorted SCs2S2 trigonal pyramids that share corners with two ReS5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Te4Mo3)2 by Materials Project

Ni(Mo3Te4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.91 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form distorted MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and a faceface with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.73–2.97 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, corners with two equivalent NiTe4 tetrahedra, and edges with five MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, a cornercorner with one NiTe4 tetrahedra, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.88 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with five MoTe5 square pyramids, and an edgeedge with one NiTe4 tetrahedra. There are a spread of Mo–Te bond distances ranging from 2.77–2.87 Å. Ni2+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with eight MoTe5 square pyramids, edges with two MoTe5 square pyramids, and a faceface with one MoTe5 square pyramid. There are a spread of Ni–Te bond distances ranging from 2.46–2.62 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.33+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗