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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 in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.50 Å. The Li–F bond length is 2.29 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are one shorter (2.22 Å) and one longer (2.26 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.21 Å. In the third 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 1.90–2.61 Å. The Li–F bond length is 2.17 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with five LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Li–F bond lengths. In the seventh 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 VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 2.25–2.32 Å. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. The Li–O bond length is 2.16 Å. There are a spread of Li–F bond distances ranging from 1.92–2.41 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 two LiO2F4 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. The V–F bond length is 2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.00–2.11 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 six LiO4F2 octahedra, edges with four LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.21 Å) and one longer (2.23 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 six LiO4F2 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–15°. 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 corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. 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 seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth 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 three OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the sixth 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 1–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with three OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 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 4–15°. 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 three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second F1- site, F1- is bonded to six Li1+ atoms to form distorted FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the third 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 six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with four OLi3V3 octahedra, and edges with eight FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.25 Å) and one longer (2.30 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.01–2.20 Å. In the second 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 VO5F octahedra, edges with three VO5F octahedra, and edges with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. There are one shorter (2.15 Å) and one longer (2.16 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 VO5F octahedra, edges with three VO6 octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–O bond distances ranging from 2.13–2.32 Å. There are two shorter (2.02 Å) and one longer (2.13 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 three LiO2F4 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with five LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. There are one shorter (2.14 Å) and one longer (2.16 Å) Li–F bond lengths. In the fifth 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 LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.18–2.28 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are two shorter (1.88 Å) and one longer (2.24 Å) Li–O bond lengths. There are one shorter (2.27 Å) and two longer (2.57 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 1.95–2.50 Å. The Li–F bond length is 2.14 Å. In the eighth 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 LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.17–2.28 Å. There are one shorter (2.02 Å) and two longer (2.05 Å) Li–F bond lengths. 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 LiO2F4 octahedra, edges with two LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. The V–F bond length is 2.24 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 1.97–2.02 Å. Both V–F bond lengths are 2.16 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 corners with two OLi3V3 octahedra, corners with four FLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two FLi3V3 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 1–15°. 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 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 1–6°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with two equivalent FLi3V3 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 5–18°. In the fifth 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 2–8°. 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 a cornercorner with one OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. 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 five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form distorted FLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. In the second 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 six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with four OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(O2F)2 by Materials Project

Li3V2(O2F)2 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 three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.32–2.51 Å. There are a spread of Li–F bond distances ranging from 1.90–1.99 Å. 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 LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.34–2.49 Å. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.54 Å. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.42–2.57 Å. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.31 Å) and one longer (2.41 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.29–2.36 Å. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.22–2.46 Å. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.56 Å. There are a spread of Li–F bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three LiO3F3 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with two LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with three OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with five OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with three OLi2V3 square pyramids, edges with four OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with two OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with two equivalent FLi5 trigonal bipyramids, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with six OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to one Li1+ and three V+3.50+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with five OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with two OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, a cornercorner with one OLi2V3 square pyramid, corners with two equivalent FLi5 trigonal bipyramids, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent FLi5 square pyramids, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, edges with three OLi3V3 octahedra, edges with five OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with four OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share a cornercorner with one FLi5 square pyramid, corners with four OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. In the tenth O2- site, O2- is bonded to three Li1+ and three V+3.50+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two equivalent OLi2V3 square pyramids, corners with two equivalent FLi5 trigonal bipyramids, an edgeedge with one OLi3V3 octahedra, edges with seven OLi2V3 square pyramids, an edgeedge with one FLi5 trigonal bipyramid, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi3V3 octahedra, corners with two OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, an edgeedge with one FLi5 square pyramid, edges with three OLi2V3 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. In the twelfth O2- site, O2- is bonded to two Li1+ and three V+3.50+ atoms to form distorted OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with three OLi3V3 octahedra, edges with four OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with three OLi3V3 octahedra, corners with three OLi2V3 square pyramids, a cornercorner with one FLi5 trigonal bipyramid, a cornercorner with one OLiV3 trigonal pyramid, edges with two OLi3V3 octahedra, edges with two OLi2V3 square pyramids, and an edgeedge with one FLi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–28°. In the second F1- site, F1- is bonded in a square co-planar geometry to four Li1+ atoms. In the third F1- site, F1- is bonded to five Li1+ atoms to form FLi5 trigonal bipyramids that share corners with five OLi3V3 octahedra, a cornercorner with one FLi5 square pyramid, corners with two OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, edges with three OLi2V3 square pyramids, and edges with two equi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Cr5O16 by Materials Project

Li12Cr5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with five CrO6 octahedra, and a faceface with one LiO6 square pyramid. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 square pyramids that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Li–O bond distances ranging from 2.06–2.75 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with four LiO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three LiO6 octahedra, edges with four CrO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with two LiO6 octahedra, edges with three CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–49°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, an edgeedge with one LiO6 square pyramid, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, an edgeedge with one LiO6 square pyramid, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–O bond distances ranging from 2.01–2.44 Å. There are five inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with five LiO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three CrO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Cr–O bond distances ranging from 1.89–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three CrO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four CrO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Cr–O bond distances ranging from 1.82–2.21 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Cr–O bond distances ranging from 1.80–2.12 Å. In the fifth Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form distorted OLi4Cr2 pentagonal pyramids that share corners with six OLi4Cr2 octahedra and edges with four OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the second O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of corner and edge-sharing OLi4Cr2 octahedra. In the third O2- site, O2- is bonded to five Li1+ and one Cr4+ atom to form edge-sharing OLi5Cr octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to six Li1+ and one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form edge-sharing OLi4Cr2 octahedra. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share edges with four OLi5Cr octahedra and an edgeedge with one OLi4Cr2 pentagonal pyramid. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the eleventh O2- site, O2- is bonded to three Li1+ and three Cr4+ atoms to form edge-sharing OLi3Cr3 octahedra. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with three equivalent OLi4Cr2 pentagonal pyramids and edges with four OLi5Cr octahedra. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Cr4+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.34 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eighteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the twentieth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twenty-first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the twenty-third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the seventeenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr11Ni40Mo9 by Materials Project

Mo9Cr11Ni40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Mo–Mo bond length is 2.59 Å. The Mo–Cr bond length is 2.50 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the second Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.48–2.58 Å. In the third Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Mo–Mo bond length is 2.59 Å. The Mo–Cr bond length is 2.56 Å. There are a spread of Mo–Ni bond distances ranging from 2.52–2.65 Å. In the fourth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the fifth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with four CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.49–2.59 Å. In the sixth Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.57 Å. The Mo–Cr bond length is 2.54 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.62 Å. In the seventh Mo site, Mo is bonded to one Mo, one Cr, and ten Ni atoms to form distorted MoCrNi10Mo cuboctahedra that share corners with two MoCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one CrNi10Mo2 cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. The Mo–Mo bond length is 2.58 Å. The Mo–Cr bond length is 2.51 Å. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the eighth Mo site, Mo is bonded to two Mo and ten Ni atoms to form MoNi10Mo2 cuboctahedra that share corners with two CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. In the ninth Mo site, Mo is bonded to two Cr and ten Ni atoms to form MoCr2Ni10 cuboctahedra that share a cornercorner with one MoCrNi10Mo cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCrNi10Mo cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.62 Å) Mo–Cr bond lengths. There are a spread of Mo–Ni bond distances ranging from 2.53–2.57 Å. There are eleven inequivalent Cr sites. In the first Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCrNi10Mo cuboctahedra, faces with two CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.61 Å. In the second Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCr2Ni10 cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.48 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.59 Å. In the third Cr site, Cr is bonded to two Cr and ten Ni atoms to form CrCr2Ni10 cuboctahedra that share corners with two MoCr2Ni10 cuboctahedra, corners with ten NiCr5Ni7 cuboctahedra, edges with five MoCrNi10Mo cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.54 Å. In the fourth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr3Ni7Mo2 cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.60 Å. In the fifth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr2Ni7Mo3 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. The Cr–Cr bond length is 2.44 Å. There are a spread of Cr–Ni bond distances ranging from 2.45–2.61 Å. In the sixth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with five MoCr2Ni10 cuboctahedra, edges with seven CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, faces with two MoCr2Ni10 cuboctahedra, faces with two CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.47–2.60 Å. In the seventh Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with four MoCr2Ni10 cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.57 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the eighth Cr site, Cr is bonded to two Cr and ten Ni atoms to form distorted CrCr2Ni10 cuboctahedra that share a cornercorner with one MoCr2Ni10 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with four MoCrNi10Mo cuboctahedra, edges with eight CrCrNi10Mo cuboctahedra, edges with twelve NiCrNi7Mo4 cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCr2Ni10 cuboctahedra, and faces with fourteen NiCr5Ni7 cuboctahedra. The Cr–Cr bond length is 2.43 Å. There are a spread of Cr–Ni bond distances ranging from 2.47–2.55 Å. In the ninth Cr site, Cr is bonded to one Mo, one Cr, and ten Ni atoms to form CrCrNi10Mo cuboctahedra that share corners with two CrCrNi10Mo cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr4Ni7Mo cuboctahedra, a faceface with one MoCr2Ni10 cuboctahedra, faces with three CrCrNi10Mo cuboctahedra, and faces with fourteen NiCr3Ni7Mo2 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.44–2.61 Å. In the tenth Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share corners with two MoNi10Mo2 cuboctahedra, corners with ten NiCr3Ni7Mo2 cuboctahedra, edges with six MoCrNi10Mo cuboctahedra, edges with six CrCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, faces with four MoCrNi10Mo cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.53–2.57 Å. In the eleventh Cr site, Cr is bonded to two Mo and ten Ni atoms to form CrNi10Mo2 cuboctahedra that share a cornercorner with one MoNi10Mo2 cuboctahedra, a cornercorner with one CrCrNi10Mo cuboctahedra, corners with ten NiCr4Ni7Mo cuboctahedra, edges with five CrCrNi10Mo cuboctahedra, edges with seven MoCrNi10Mo cuboctahedra, edges with twelve NiCr2Ni7Mo3 cuboctahedra, a faceface with one CrCrNi10Mo cuboctahedra, faces with three MoNi10Mo2 cuboctahedra, and faces with fourteen NiCr2Ni7Mo3 cuboctahedra. There are a spread of Cr–Ni bond distances ranging from 2.49–2.59 Å. There are forty inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mo, one Cr, and seven Ni atoms to form distorted NiCrNi7Mo4 cuboctahedra that share corners with five CrCrNi10Mo cuboctahedra, corners with seven NiCr3Ni7Mo2 cuboctahedra, edges with three MoCrNi10Mo cuboctahedra, edges with three CrCrNi10Mo cuboctahedra, edg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10V10O29 by Materials Project

Ba10V10O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.88–3.08 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. There are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the third V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.24 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb17S27 by Materials Project

Li3Sb17S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Li–S bond distances ranging from 2.53–2.86 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–S bond distances ranging from 2.48–2.82 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Li–S bond distances ranging from 2.48–2.83 Å. There are seventeen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 5–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–69°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–70°. There are a spread of Sb–S bond distances ranging from 2.48–2.89 Å. In the fifth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sb–S bond distances ranging from 2.60–3.15 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–70°. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.07 Å. In the eighth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Sb–S bond distances ranging from 2.64–2.93 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with eight SbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sb–S bond distances ranging from 2.60–3.25 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–68°. There are a spread of Sb–S bond distances ranging from 2.47–2.81 Å. In the twelfth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, edges with seven SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sb–S bond distances ranging from 2.61–3.20 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. In the fourteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Sb–S bond distances ranging from 2.53–3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Sb–S bond distances ranging from 2.48–2.83 Å. In the sixteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sb–S bond distances ranging from 2.61–3.13 Å. In the seventeenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Sb–S bond distances ranging from 2.59–2.99 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, corners with two equivalent SLiSb3 tetrahedra, and edges with three SLi2Sb3 square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to one Li1+ and three Sb3+ atoms to form distorted SLiSb3 tetrahedra that share corners with five SSb5 square pyramids and edges with two SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share a cornercorner with one SLiSb3 tetrahedra, edges with two SSb6 octahedra, and edges with two SSb5 square pyramids. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two equivalent SLiSb3 tetrahedra and edges with three SLi2Sb3 square pyramids. In the twentieth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two SLi2Sb3 square pyramids, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the twenty-fifth S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-seventh S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mn2Fe3O16 by Materials Project

Li12Mn2Fe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent MnO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–72°. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–58°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. There are two inequivalent Mn+5.50+ sites. In the first Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with five LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.84–2.33 Å. In the second Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Mn–O bond distances ranging from 1.83–2.06 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.84–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 81°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form distorted OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 80°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+5.50+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+5.50+, and two Fe3+ atoms to form edge-sharing OLi3MnFe2 octahedra. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 80–81°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted edge-sharing OLi4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5(Fe2O9)2 by Materials Project

Li4Mn5(Fe2O9)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Li–O bond distances ranging from 2.19–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–77°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–79°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–79°. There are a spread of Li–O bond distances ranging from 2.20–2.30 Å. There are ten inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There is one shorter (1.92 Å) and five longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are four shorter (2.00 Å) and one longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–64°. There is three shorter (1.99 Å) and two longer (2.00 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the eighth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMnFe2 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMnFe2 trigonal pyramids, and edges with two equivalent OLi2Mn2Fe square pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent OLi2Mn2Fe square pyramids, edges with three OLi2Mn2Fe square pyramids, and edges with two equivalent OLiMnFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with four OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigona

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn2Fe19O32 by Materials Project

Li3Fe19Zn2O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. There are nineteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. All Fe–O bond lengths are 1.94 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.14 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with three OLiFe3 trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OLiFe3 trigonal pyramids and edges with two OFe4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with three OLiFe3 trigonal pyramids and an edgeedge with one OZnFe3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OLiFe3 trigonal pyramids and edges with two OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OLiFe3 trigonal pyramids and edges with two OFe4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with five OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn15CrO32 by Materials Project

CrMn15O32 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Cr–O bond length. There are fifteen inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. In the thirteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fourteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one CrO6 octahedra and edges with five MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. In the fifteenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr4+ and two Mn4+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two Mn4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6N2O5 by Materials Project

Sc6N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.17 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.32 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.15 Å) and one longer (2.21 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.27 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.20 Å) and one longer (2.26 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.25 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.15 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.28 Å. In the fifth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.20 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.18–2.28 Å. In the sixth Sc+2.67+ site, Sc+2.67+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing ScNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Sc–N bond length is 2.20 Å. There are a spread of Sc–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc+2.67+ atoms to form NSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, and edges with six OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second N3- site, N3- is bonded to six Sc+2.67+ atoms to form NSc6 octahedra that share a cornercorner with one NSc5 square pyramid, corners with five OSc5 square pyramids, edges with two equivalent NSc5 square pyramids, and edges with ten OSc5 square pyramids. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, edges with two equivalent NSc5 square pyramids, and edges with four OSc5 square pyramids. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mg3Cu9(SiO3)16 by Materials Project

Li8Mg3Cu9(SiO3)16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.04 Å) and two longer (2.26 Å) Mg–O bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the fourth Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.02 Å) and two longer (2.31 Å) Cu–O bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the ninth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twelfth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Cu and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-first O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-fourth O site, O is bonded to one Li, two Cu, and one Si atom to form corner-sharing OLiCu2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn5(CoO6)2 by Materials Project

Li3Mn5(CoO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.04–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three MnO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.05–2.24 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Co–O bond distances ranging from 2.03–2.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the second O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the fourth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the sixth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the ninth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the tenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form OLiMn3Co square pyramids that share corners with nine OLi2Mn2Co square pyramids and edges with eight OLiMn3Co square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLiMn3Co square pyramids and edges with eight OLi2Mn2Co square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, three Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLiMn3Co square pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi(NbCl3)6 by Materials Project

CsTi(NbCl3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.46–2.48 Å. There are twelve inequivalent Nb+2.17+ sites. In the first Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the second Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the third Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fourth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fifth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the sixth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the seventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the eighth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the ninth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the tenth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.75 Å. In the eleventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. In the twelfth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. There are twenty-five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)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 four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.09 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 LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.15 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.34 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.67 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.36 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.31 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.28 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share a cornercorner with one OLiMn2B tetrahedra and a cornercorner with one OLi2MnB trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the

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