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DOE OSTI2020

Materials Data on Ba4La2Ti3Nb2O18 by Materials Project

Ba4La2Ti3Nb2O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.18 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni19Se20 by Materials Project

Ni19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–Se bond distances ranging from 2.46–2.54 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.44–2.57 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.48 Å) and two longer (2.52 Å) Ni–Se bond lengths. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.45–2.57 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.58 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.42–2.57 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–Se bond distances ranging from 2.48–2.53 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–Se bond distances ranging from 2.46–2.56 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–Se bond distances ranging from 2.46–2.57 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–Se bond distances ranging from 2.47–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+2.11+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nb5S17 by Materials Project

Ba6Nb5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–S bond distances ranging from 3.35–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–S bond distances ranging from 3.37–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.37–3.55 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, a faceface with one NbS6 octahedra, and a faceface with one NbS5 square pyramid. There are a spread of Nb–S bond distances ranging from 2.44–2.59 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to five S2- atoms to form distorted NbS5 square pyramids that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.57 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.56 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.80 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb+4.40+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Bi6O17 by Materials Project

Ba6Bi6O17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.15–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent BiO6 octahedra, and faces with two equivalent BiO5 square pyramids. There are a spread of Ba–O bond distances ranging from 3.11–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (3.07 Å) and two longer (3.19 Å) Ba–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with four equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.19 Å) and four longer (2.25 Å) Bi–O bond lengths. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.16–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Bi+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li4Ti19O44 by Materials Project

Li4Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with nine TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent LiO6 octahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are nineteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.77–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(NbS2)14 by Materials Project

Li9(NbS2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with two LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are seven inequivalent Nb+3.36+ sites. In the first Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the second Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. In the fifth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the sixth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the seventh Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with six SLi2Nb3 trigonal bipyramids, edges with three SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with eight SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the fourth S2- site, S2- is bonded to three Li1+ and three Nb+3.36+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with seven SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with eight SLi2Nb3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with eight SLi2Nb3 trigonal bipyramids, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with ten SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the seventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the tenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with four SLi2Nb3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16V8O31 by Materials Project

Sr16V8O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.71 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.85 Å. There are four inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V+3.75+ site, V+3.75+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the third V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the fourth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with nine OSr4V2 octahedra, edges with four OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fifth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with nine OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.75+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with ten OSr4V2 octahedra, edges with four OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 8–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the eleventh O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with seven OSr5V octahedra and faces with seven OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. In the twelfth O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with twelve OSr5V octahedra, edges with two equivalent OSr4V2 octahedra, and faces with six OSr5V octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with two OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.75+ atoms. In the fifteenth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with ten OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with two OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with eleven OSr5V octahedra, an edgeedge with one OSr4V2 octahedra, and faces with five OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with six OSr5V octahedra and faces with six OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 42–53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li6Ti19O44 by Materials Project

Li6Ba4Ti19O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with five TiO6 octahedra, edges with three TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with three TiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with three TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ba–O bond distances ranging from 2.81–3.08 Å. There are nineteen inequivalent Ti+3.89+ sites. In the first Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the second Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the third Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the fourth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fifth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the sixth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six TiO6 octahedra, edges with two TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the seventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eighth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the ninth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.17 Å. In the tenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the eleventh Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the twelfth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the thirteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two BaO12 cuboctahedra, corners with two TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, edges with three TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with seven TiO6 octahedra, edges with two TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the seventeenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. In the eighteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three LiO4 tetrahedra, edges with three TiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the nineteenth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with seven TiO6 octahedra, an edgeedge with one TiO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Ti–O bond distances ranging from 1.81–2.23 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.89+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti+3.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and three Ti+3.89+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti+3.89+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ba2+, and two Ti+3.89+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.89+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and three Ti+3.89+ atoms to form distorted edge-sharing OLi2Ti3 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and three Ti+3.89+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti+3.89+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti+3.89+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ti+3.89+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LiNb3O12 by Materials Project

Ba4LiNb3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with six NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with five NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–O bond distances ranging from 2.73–3.21 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa(WO3)2 by Materials Project

KNa(WO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.83 Å) Na–O bond lengths. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.98 Å) and five longer (2.00 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent W5+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent W5+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent ONa4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoIr4 by Materials Project

MoIr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with six equivalent MoMo6Ir6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo3Ir9 cuboctahedra. All Mo–Mo bond lengths are 2.75 Å. All Mo–Ir bond lengths are 2.75 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with twelve IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.75 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrIr12 cuboctahedra, and faces with eighteen IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with fourteen IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with nineteen IrMo3Ir9 cuboctahedra, and faces with twenty-one IrMo3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the sixth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nineteen IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with thirty-four IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.75–5.50 Å. In the seventh Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with seventeen IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with sixteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Mo bond lengths are 2.75 Å. All Ir–Ir bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe15Si2CN by Materials Project

Dy2Fe15Si2CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to eight Fe, one Si, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.02–3.34 Å. The Dy–Si bond length is 3.06 Å. The Dy–C bond length is 2.51 Å. The Dy–N bond length is 2.43 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.61 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, one Si, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. The Fe–Si bond length is 2.62 Å. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with eleven FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–Si bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe8Si cuboctahedra, faces with eight FeDy3Fe8Si cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.59 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with two equivalent FeDy3Fe8Si cuboctahedra, faces with ten FeDy3Fe8Si cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.60 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one C atom. The Fe–Fe bond length is 2.45 Å. Both Fe–Si bond lengths are 2.73 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Si, and one N atom. The Fe–Fe bond length is 2.46 Å. There are one shorter (2.70 Å) and one longer (2.71 Å) Fe–Si bond lengths. The Fe–N bond length is 1.89 Å. In the ninth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with eight FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe8Si2 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe8Si cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. Both Fe–Si bond lengths are 2.79 Å. Si is bonded in a 12-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe8Si cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe8Si cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe8Si2 cuboctahedra, and faces with six FeDy2Fe8Si2 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Li3(RuO5)4 by Materials Project

Ba7Li3Ru4O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Li–O bond lengths are 2.15 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, faces with six RuO6 octahedra, and a faceface with one LiO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. There are two inequivalent Ru+5.75+ sites. In the first Ru+5.75+ site, Ru+5.75+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ru–O bond distances ranging from 1.89–2.08 Å. In the second Ru+5.75+ site, Ru+5.75+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO4 trigonal pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.88–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Ba2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4ZrTi3O12 by Materials Project

Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.83 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.97 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–2.93 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.10 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CaCr5O15 by Materials Project

Sr4CaCr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are three shorter (2.73 Å) and nine longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are nine shorter (2.74 Å) and three longer (2.75 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent CaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight CrO6 octahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Ca–O bond lengths. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three equivalent CaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.96 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.96 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAg4 by Materials Project

Ag4In is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with twelve AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with twelve AgIn3Ag9 cuboctahedra. There are three shorter (2.91 Å) and six longer (3.05 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 3.05 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with eighteen AgIn3Ag9 cuboctahedra. There are three shorter (2.94 Å) and six longer (3.05 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with eighteen AgIn3Ag9 cuboctahedra. There are three shorter (2.91 Å) and six longer (3.05 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgAg12 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgAg12 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–3.05 Å. In the fifth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with fourteen AgAg12 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with nineteen AgIn3Ag9 cuboctahedra, and faces with twenty-one AgIn3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–3.05 Å. In the sixth Ag site, Ag is bonded to sixteen Ag atoms to form AgAg16 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nineteen AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with thirty-four AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–6.09 Å. In the seventh Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with seventeen AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with sixteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fifteen AgAg16 cuboctahedra. All Ag–Ag bond lengths are 3.05 Å. All Ag–In bond lengths are 3.05 Å. In is bonded to six equivalent Ag and six equivalent In atoms to form InIn6Ag6 cuboctahedra that share corners with six AgAg12 cuboctahedra, corners with six equivalent InIn6Ag6 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with twelve equivalent AgIn3Ag9 cuboctahedra. All In–In bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗

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