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DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. There are two shorter (2.02 Å) and one longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 1.87–2.32 Å. There are a spread of Li–F bond distances ranging from 2.14–2.38 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 1.87–2.42 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. There are a spread of Li–F bond distances ranging from 2.04–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with eight LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.94–2.46 Å. The Li–F bond length is 2.23 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO5F octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. There are one shorter (1.99 Å) and two longer (2.07 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. The Li–F bond length is 2.27 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. The Li–O bond length is 2.15 Å. There are a spread of Li–F bond distances ranging from 1.97–2.35 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. The V–F bond length is 2.21 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with five LiO5F octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5F octahedra, edges with five LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi3V3 octahedra, corners with four FLi6 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two FLi6 octahedra, corners with four OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form distorted FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are two shorter (2.03 Å) and two longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.17 Å) and two longer (2.22 Å) Li–O bond lengths. There are one shorter (2.02 Å) and two longer (2.08 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. There are two shorter (2.03 Å) and one longer (2.10 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO4F2 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. Both Li–F bond lengths are 2.11 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. There are one shorter (2.03 Å) and two longer (2.09 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. All Li–F bond lengths are 2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (1.93 Å) and two longer (2.44 Å) Li–O bond lengths. There are one shorter (2.11 Å) and one longer (2.28 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. The Li–F bond length is 2.24 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.21 Å) and one longer (2.34 Å) Li–O bond lengths. All Li–F bond lengths are 2.05 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Li–O bond lengths are 2.20 Å. There are one shorter (2.00 Å) and two longer (2.11 Å) Li–F bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, an edgeedge with one LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.97–2.02 Å. Both V–F bond lengths are 2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the ninth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16(Mo3Ru)3 by Materials Project

Te16(Mo3Ru)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo+2.89+ sites. In the first Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the second Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.84 Å. In the third Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.76–2.88 Å. In the fourth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.85 Å. In the fifth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the sixth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.84 Å. In the seventh Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the eighth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the ninth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.66–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share corners with four MoTe5 square pyramids and edges with five MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.68–2.81 Å. In the third Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.82 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.89+ and two Ru2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two Mo+2.89+ and one Ru2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo+2.89+ and two Ru2+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.89+ and two Ru2+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.33–2.77 Å. The Li–Cl bond length is 2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.18 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. The Li–Cl bond length is 2.91 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.71 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.99 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.15 Å) and two longer (2.17 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Si4+ atom. Cl1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Te8 by Materials Project

V9Te8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 11-coordinate geometry to seven V and four Te atoms. There are a spread of V–V bond distances ranging from 2.47–2.97 Å. There are a spread of V–Te bond distances ranging from 2.73–2.83 Å. In the second V site, V is bonded in a 9-coordinate geometry to five V and four Te atoms. There are a spread of V–V bond distances ranging from 2.46–2.74 Å. There are a spread of V–Te bond distances ranging from 2.74–2.80 Å. In the third V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. The V–V bond length is 2.61 Å. There are a spread of V–Te bond distances ranging from 2.72–2.82 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.71–2.79 Å. In the fifth V site, V is bonded in a distorted square pyramidal geometry to three V and five Te atoms. The V–V bond length is 2.82 Å. There are a spread of V–Te bond distances ranging from 2.70–2.76 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to three V and five Te atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) V–V bond lengths. There are a spread of V–Te bond distances ranging from 2.77–2.85 Å. In the seventh V site, V is bonded in a 9-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.77–3.00 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.72–2.87 Å. In the ninth V site, V is bonded in a 5-coordinate geometry to four V and five Te atoms. There are a spread of V–Te bond distances ranging from 2.74–3.04 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fourth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the fifth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five V atoms. In the seventh Te site, Te is bonded in a 6-coordinate geometry to six V atoms. In the eighth Te site, Te is bonded in a 6-coordinate geometry to six V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr14As9 by Materials Project

Zr14As9 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are fifteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.85 Å) and two longer (2.90 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent As atoms. All Zr–As bond lengths are 2.78 Å. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.64–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are two shorter (2.78 Å) and three longer (2.79 Å) Zr–As bond lengths. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.80–3.12 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.67–2.86 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.78–3.02 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.84 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.65–2.81 Å. In the tenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.78–2.95 Å. In the eleventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.71–2.80 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.79 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.75–3.21 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.75–2.82 Å. In the fifteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing ZrAs5 square pyramids. There are three shorter (2.67 Å) and two longer (2.81 Å) Zr–As bond lengths. There are nine inequivalent As sites. In the first As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted face, edge, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to seven Zr atoms. In the fourth As site, As is bonded to seven Zr atoms to form distorted edge-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the seventh As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the eighth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the ninth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2FeO4 by Materials Project

FeAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.98 Å) and three longer (2.01 Å) Fe–O bond length. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.00 Å) and three longer (2.01 Å) Fe–O bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the sixth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.11 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.09 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–2.01 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There is five shorter (1.93 Å) and one longer (1.94 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.99 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is two shorter (1.83 Å) and two longer (1.84 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe trigonal pyramids that share corners with nine OAl3Fe tetrahedra and edges with two OAl2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Fe2+ and two Al3+ atoms to form distorted OAl2Fe2 trigonal pyramids that share corners with four OAl3Fe tetrahedra, corners with two OAl3Fe trigonal pyramids, and edges with two OAl2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the sixth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with five OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the seventh O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with four OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twelfth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with six OAl3Fe tetrahedra, corners with five OAl2Fe2 trigonal pyramids, and edges with two OAl3Fe tetrahedra. In the thirteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the fourteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the fifteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe trigonal pyramids that share corners with three equivalent OAl3Fe tetrahedra, corners with two OAl2Fe2 trigonal pyramids, and edges with three OAl3Fe tetrahedra. In the seventeenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the nineteenth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twentieth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Lu3F17 by Materials Project

Sr4Lu3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.05 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–3.03 Å. There are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.31 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.29 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.19–2.47 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.59 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Lu–F bond distances ranging from 2.18–2.60 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Sr2+ atoms to form a mixture of distorted corner and face-sharing FSr6 octahedra. In the second F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. In the third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr2Lu2 tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the fourth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fifth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the seventh F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the ninth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr2Lu2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr2Lu2 tetrahedra, and a faceface with one FSr6 octahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Lu3+ atoms. In the twenty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr2Lu2 tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form distorted FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-eighth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the twenty-ninth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr3Lu tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the thirtieth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form distorted FSr3Lu tetrahedra that share corners with eleven FSr3Lu tetrahedra, edges with five FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-first F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr2Lu2 tetrahedra, and edges with five FSr3Lu tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the thirty-second F1- site, F1- is bonded to two Sr2+ and two Lu3+ atoms to form FSr2Lu2 tetrahedra that share a cornercorner with one FSr6 octahedra, corners with ten FSr3Lu tetrahedra, and edges with four FSr3Lu tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the thirty-third F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve FSr3Lu tetrahedra, edges with six FSr3Lu tetrahedra, and a faceface with one FSr6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Sr2+ and one Lu3+ atom to form FSr3Lu tetrahedra that share corners with two equivalent FSr6 octahedra, corners with eleven FSr4 tetrahedra, and edges with five FSr2Lu2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Nd2O7 by Materials Project

Nd2Ce2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.45 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one CeO7 hexagonal pyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.44 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.47 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.44 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.42 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.56 Å. There are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.40 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.54 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.67 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.57 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.54 Å. In the eighth Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Ce–O bond distances ranging from 2.25–2.41 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form a mixture of edge and corner-sharing OCeNd3 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with four OCeNd3 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCeNd3 tetrahedra. In the seventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe3Nd tetrahedra. In the ninth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with six OCe3Nd tetrahedra. In the tenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the eleventh O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Nd tetrahedra. In the twelfth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with five OCe2Nd2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form OCe3Nd tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with six OCe2Nd2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Nd3+ and three Ce4+ atoms to form distorted OCe3Nd tetrahedra that share corners with fourteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fourteen OCe2Nd2 tetrahedra and edges with five OCe3Nd tetrahedra. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with fifteen OCeNd3 tetrahedra and edges with three OCe3Nd tetrahedra. In the twenty-third O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Nd2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form distorted OCe2Nd2 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with six OCeNd3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ce4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Nd3+ and two Ce4+ atoms to form OCe2Nd2 tetrahedra that share corners with twelve OCe3Nd tetrahedra and edges with five OCe2Nd2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Nd3+ and one Ce4+ atom to form OCeNd3 tetrahedra that share corners with thirteen OCe3Nd tetrahedra and edges with four OCe2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi3F17 by Materials Project

Ba4Bi3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.04 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.34–2.45 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.32–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Bi2 tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa2Bi2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa2Bi2 tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa4 tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Bi tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni3(PO4)4 by Materials Project

Li3Ni3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.91–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. There are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the third Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.19 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the seventh Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the eighth Ni3+ site, Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.02–2.22 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–52°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–51°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–51°. All P–O bond lengths are 1.55 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two NiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal p

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Au10 by Materials Project

Au10In3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Au+0.70- sites. In the first Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.06 Å. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the second Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.97–3.06 Å. There are a spread of Au–In bond distances ranging from 2.98–3.10 Å. In the third Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are one shorter (3.02 Å) and one longer (3.06 Å) Au–Au bond lengths. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the fourth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the fifth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.02 Å. In the sixth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the seventh Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the eighth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.04 Å) Au–In bond lengths. In the ninth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the tenth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with six InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with seventeen AuIn4Au6 cuboctahedra. All Au–In bond lengths are 3.00 Å. There are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the third In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Sn7S16 by Materials Project

Cu4Sn7S16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. All Cu–S bond lengths are 2.33 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are three shorter (2.26 Å) and one longer (2.71 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.53–2.58 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Cu–S bond distances ranging from 2.26–2.71 Å. In the seventh Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six SnS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.52–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are three shorter (2.23 Å) and one longer (3.09 Å) Cu–S bond lengths. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are a spread of Cu–S bond distances ranging from 2.24–3.16 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three CuS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. There are three shorter (2.25 Å) and one longer (3.16 Å) Cu–S bond lengths. There are fifteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the tenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.66 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.66 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CuS4 tetrahedra, corners with three CuS4 trigonal pyramids, an edgeedge with one CuS6 octahedra, and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.65 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two equivalent Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cu1+ and two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl22O34 by Materials Project

GdAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.81 Å) and two longer (1.83 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Gd and three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Gd and two Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GeN3 by Materials Project

Li5GeN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.20 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.96–2.50 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.53 Å. In the seventeenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.24 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.49 Å. In the twentieth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two GeN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.09–2.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.20 Å. In the twenty-second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with eight LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.98–2.19 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.38 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.22 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two LiN4 tetrahedra, and edges with two GeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.19 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.27 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.20 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eight LiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.31 Å. In the thirtieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.23 Å. In the thirty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.20 Å. In the thirty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.27 Å. In the thirty-third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.23 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with ten LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.22 Å. In the thirty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.26 Å. In the thirty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.19 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.93–2.56 Å. In the thirty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(NbN6)2 by Materials Project

Ba9(NbN6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.62–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with two BaN6 octahedra, corners with two NbN4 tetrahedra, corners with four BaN5 trigonal bipyramids, edges with four BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 77–87°. There are a spread of Ba–N bond distances ranging from 2.71–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with two BaN6 octahedra, corners with four NbN4 tetrahedra, a cornercorner with one BaN5 trigonal bipyramid, edges with two BaN6 octahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–100°. There are a spread of Ba–N bond distances ranging from 2.71–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, edges with two equivalent BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with four BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ba–N bond distances ranging from 2.74–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share a cornercorner with one BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, edges with three BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with three BaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–N bond distances ranging from 2.57–3.25 Å. In the eighth Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share corners with three BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, edges with two BaN6 octahedra, edges with two NbN4 tetrahedra, and edges with three BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ba–N bond distances ranging from 2.87–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra, corners with three equivalent BaN5 trigonal bipyramids, and edges with four BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.65–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N+2.33- atoms to form NbN4 tetrahedra that share corners with three BaN6 octahedra, corners with five BaN5 trigonal bipyramids, an edgeedge with one BaN6 octahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Nb–N bond distances ranging from 1.97–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four N+2.33- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids and edges with three BaN6 octahedra. There are a spread of Nb–N bond distances ranging from 1.96–2.01 Å. There are twelve inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second N+2.33- site, N+2.33- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fourth N+2.33- site, N+2.33- is bonded to six Ba2+ atoms to form a mixture of corner and edge-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. In the fifth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventh N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the eighth N+2.33- site, N+2.33- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share corners with two equivalent NBa6 octahedra and edges with three NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 20–24°. In the ninth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the tenth N+2.33- site, N+2.33- is bonded in a 4-coordinate geometry to four Ba2+ and one N+2.33- atom. The N–N bond length is 1.19 Å. In the eleventh N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one N+2.33- atom. The N–N bond length is 1.19 Å. In the twelfth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to two Ba2+ and two N+2.33- atoms.

36 MATERIALS SCIENCE↗