Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “five”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
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 four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.92–2.43 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two 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 nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are one shorter (2.29 Å) and one longer (2.31 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.96–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are one shorter (2.20 Å) and two longer (2.30 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.03–2.06 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 three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.91–2.41 Å. There are a spread of Li–F bond distances ranging from 2.00–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 1.93–2.43 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.92–2.45 Å. There are one shorter (2.11 Å) and one longer (2.17 Å) Li–F bond lengths. In the eighth 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 VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.90–2.43 Å. There are a spread of Li–F bond distances ranging from 2.03–2.31 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second 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 six LiO4F2 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.16 Å. In the third V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4F2 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. The V–F bond length is 2.15 Å. In the fourth 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 six LiO4F2 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 2.01–2.05 Å. The V–F bond length is 2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second 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 four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted 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 1–15°. 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 four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with five OLi3V3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with two FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VO2F by Materials Project

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. There are one shorter (2.14 Å) and one longer (2.29 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 two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.21–2.35 Å. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. The Li–F bond length is 2.30 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.24–2.26 Å. There are a spread of Li–F bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. There are one shorter (2.14 Å) and one longer (2.20 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.45 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 four LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. The V–F bond length is 2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.03–2.11 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 four LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of V–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.15 Å) and one longer (2.18 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 five LiO3F3 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 2.02–2.13 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, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. 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 four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. 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, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fourth 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 five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share corners with two equivalent FLi6 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 5–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with two equivalent FLi6 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. 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 three FLi3V3 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. 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 3–20°. 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 eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrF4 by Materials Project

Li2CrF4 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 F1- atoms to form LiF5 square pyramids that share a cornercorner with one LiF6 octahedra, corners with two CrF6 octahedra, corners with two equivalent LiF5 square pyramids, an edgeedge with one LiF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–71°. There are a spread of Li–F bond distances ranging from 1.84–2.07 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two CrF6 octahedra, corners with three LiF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 square pyramid, edges with three CrF6 octahedra, and edges with five LiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–F bond distances ranging from 1.92–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, edges with three CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four LiF6 octahedra, edges with three CrF6 octahedra, and edges with five LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 2.05–2.67 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, edges with three CrF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four LiF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with five LiF6 octahedra, and edges with five CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 2.04–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, edges with three LiF6 octahedra, edges with three CrF6 octahedra, an edgeedge with one LiF5 square pyramid, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Li–F bond distances ranging from 1.94–2.15 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one CrF6 octahedra, edges with three LiF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Cr–F bond distances ranging from 2.01–2.40 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four LiF6 octahedra, a cornercorner with one LiF5 square pyramid, an edgeedge with one CrF6 octahedra, edges with five LiF6 octahedra, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Cr–F bond distances ranging from 2.04–2.45 Å. In the third Cr2+ site, Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 square pyramid, an edgeedge with one CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cr–F bond distances ranging from 1.98–2.47 Å. In the fourth Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Cr–F bond distances ranging from 1.98–2.41 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the third F1- site, F1- is bonded in a see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms. In the fourth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share corners with two equivalent FLi4Cr2 octahedra, a cornercorner with one FLi4Cr square pyramid, corners with two equivalent FLi4Cr trigonal bipyramids, a cornercorner with one FLi2Cr2 trigonal pyramid, and edges with four FLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with three FLi4Cr square pyramids, an edgeedge with one FLi5Cr octahedra, and edges with four FLi4Cr square pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and two equivalent Cr2+ atoms to form distorted FLi3Cr2 square pyramids that share corners with five FLi4Cr square pyramids, edges with three FLi4Cr2 octahedra, edges with two equivalent FLi4Cr square pyramids, and edges with two equivalent FLi4Cr trigonal bipyramids. In the seventh F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with two equivalent FLi4Cr square pyramids, a cornercorner with one FLi4Cr trigonal bipyramid, a cornercorner with one FLi2Cr2 trigonal pyramid, edges with three FLi4Cr2 octahedra, and edges with five FLi4Cr square pyramids. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cr2+ atoms. In the ninth F1- site, F1- is bonded to four Li1+ and two Cr2+ atoms to form distorted FLi4Cr2 octahedra that share corners with two equivalent FLi4Cr2 octahedra, corners with two equivalent FLi4Cr square pyramids, corners with two equivalent FLi4Cr trigonal bipyramids, edges with two equivalent FLi5Cr octahedra, edges with five FLi3Cr2 square pyramids, and an edgeedge with one FLi2Cr2 trigonal pyramid. The corner-sharing octahedral tilt angles are 6°. In the tenth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with two equivalent FLi4Cr2 octahedra, corners with two equivalent FLi4Cr square pyramids, a cornercorner with one FLi2Cr2 trigonal pyramid, edges with two equivalent FLi5Cr octahedra, and edges with three FLi4Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh F1- site, F1- is bonded in a distorted square co-planar geometry to two Li1+ and two equivalent Cr2+ atoms. In the twelfth F1- site, F1- is bonded to five Li1+ and one Cr2+ atom to form FLi5Cr octahedra that share corners with two equivalent FLi5Cr octahedra, edges with two equivalent FLi4Cr2 octahedra, edges with seven FLi4Cr square pyramids, and edges with two equivalent FLi2Cr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr2+ atom. In the fourteenth F1- site, F1- is bonded to two Li1+ and two equivalent Cr2+ atoms to form FLi2Cr2 trigonal pyramids that share corners with two FLi4Cr square pyramids, a cornercorner with one FLi4Cr trigonal bipyramid, corners with two equivalent FLi2Cr2 trigonal pyramids, edges with three FLi4Cr2 octahedra, and edges with two equivalent FLi4Cr square pyramids. In the fifteenth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form FLi4Cr square pyramids that share corners with four FLi3Cr2 square pyramids, edges with three FLi5Cr octahedra, edges with two equivalent FLi4Cr trigonal bipyramids, and edges with two equivalent FLi2Cr2 trigonal pyramids. In the sixteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the fourth 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 2.05–2.69 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.24 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.33 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.15 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.22 Å. There are eight 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 1.37–1.40 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 1.37–1.42 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 1.35–1.41 Å. In the fourth 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 1.36–1.41 Å. In the fifth 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 1.36–1.42 Å. 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 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the eighth 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe8(BO3)8 by Materials Project

Li5Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 1.95–2.68 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are three shorter (2.02 Å) and one longer (2.12 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.63 Å. There are eight inequivalent Fe+2.38+ sites. In the first Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.30 Å. In the second Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the third Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the fourth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the fifth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.29 Å. In the sixth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.33 Å. In the seventh Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the eighth Fe+2.38+ site, Fe+2.38+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. There are eight 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 1.36–1.42 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 1.36–1.42 Å. In the fourth 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 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. 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 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted OLiFe2B tetrahedra that share a cornercorner with one OLiFe2B tetrahedra and a cornercorner with one OLi2FeB trigonal pyramid. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.38+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.38+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.38+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.38+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.38+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.38+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.64 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the fourth 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 1.93–2.75 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.10 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.32 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.34 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. 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 1.35–1.42 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 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two 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. All B–O bond lengths are 1.39 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 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.63 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.70 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.29 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. 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 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth 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 1.36–1.41 Å. In the fifth 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 1.36–1.41 Å. 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 1.37–1.39 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 1.37–1.41 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 1.37–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.62+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V7O12 by Materials Project

Li5V7O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. There are seven inequivalent V+2.71+ sites. In the first V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the second V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. In the third V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.05–2.10 Å. In the fourth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.13–2.18 Å. In the fifth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the sixth V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.11 Å) and four longer (2.15 Å) V–O bond lengths. In the seventh V+2.71+ site, V+2.71+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form OLi3V3 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+2.71+ atoms to form OLi3V3 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to two Li1+ and four V+2.71+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Fe5O12 by Materials Project

Li9Fe5O12 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, edges with six FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.22–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–71°. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.36 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°. In the second O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the third O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi3Fe2 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi3Fe2 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form distorted OLi3Fe2 trigonal bipyramids that share corners with two OLi3Fe3 octahedra, corners with six OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi4Fe2 pentagonal pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the eighth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form distorted OLi3Fe3 octahedra that share corners with two OLi3Fe3 octahedra, corners with two equivalent OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, edges with five OLi3Fe3 octahedra, an edgeedge with one OLi4Fe2 pentagonal pyramid, and edges with two OLi2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with four OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi3Fe3 octahedra, edges with five OLi4Fe2 pentagonal pyramids, and edges with two OLi3Fe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with six OLi3Fe3 octahedra, corners with two OLi4Fe2 pentagonal pyramids, corners with three OLi2Fe3 trigonal bipyramids, edges with four OLi3Fe3 octahedra, and an edgeedge with one OLi2Fe3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–86°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Tl9O24 by Materials Project

Ca11Tl9O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO6 octahedra, corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–72°. There are a spread of Ca–O bond distances ranging from 2.45–2.64 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.73 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the fifth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.80 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.76 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with three TlO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with four TlO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.64 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tl–O bond distances ranging from 2.16–2.52 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are a spread of Tl–O bond distances ranging from 2.28–2.52 Å. In the fourth Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tl–O bond distances ranging from 2.16–2.51 Å. In the fifth Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four TlO6 octahedra, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with four OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O site, O is bonded to four Ca and two equivalent Tl atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with six OCa4Tl2 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four OCa2Tl2 tetrahedra. In the third O site, O is bonded to two Ca and two equivalent Tl atoms to form distorted OCa2Tl2 tetrahedra that share corners with four OCaTl5 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fourth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two OCa3Tl2 trigonal bipyramids. In the sixth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–41°. In the seventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighth O site, O is bonded to one Ca and five Tl atoms to form OCaTl5 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with five OCa4Tl2 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa3Tl2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the tenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with two OCa2Tl2 tetrahedra, corners with five OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with two OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the eleventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCaTl3 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa4Tl2 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the fourteenth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, an edgeedge with one OCa4Tl square pyramid, and edges with four OCa3Tl2 trigonal bipyramids. In the fifteenth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCaTl3 tetrahedra, corners with six OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the sixteenth O site, O is bonded to one Ca and three Tl atoms to form distorted OCaTl3 tetrahedra that share corners with four OCaTl5 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti2Fe3O10 by Materials Project

Li5Ti2Fe3O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 TiO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.06–2.25 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 FeO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.07–2.37 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two TiO6 octahedra, corners with two FeO6 octahedra, edges with two TiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three TiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.10–2.20 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three TiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.33+ atoms to form OLi3TiFe2 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Fe+2.33+ atom to form OLi4TiFe octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the sixth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Fe+2.33+ atom to form OLi4TiFe octahedra that share corners with six OLi2TiFe3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form OLi2TiFe3 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and three Fe+2.33+ atoms to form a mixture of edge and corner-sharing OLi2TiFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr2Fe3O10 by Materials Project

Li5Cr2Fe3O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.11–2.30 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 FeO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, edges with three CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 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 a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two FeO6 octahedra, edges with two CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the second O2- site, O2- is bonded to four Li1+ and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to four Li1+, one Cr3+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with six OLi2CrFe3 octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form OLi2CrFe3 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr3+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr3+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ni9O22 by Materials Project

Li13Ni9O22 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.21 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 four NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. There are five inequivalent Ni+3.44+ sites. In the first Ni+3.44+ site, Ni+3.44+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the second Ni+3.44+ site, Ni+3.44+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the third Ni+3.44+ site, Ni+3.44+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 1.89–1.92 Å. In the fourth Ni+3.44+ site, Ni+3.44+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ni–O bond distances ranging from 1.89–2.00 Å. In the fifth Ni+3.44+ site, Ni+3.44+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.44+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to four Li1+ and two Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ni+3.44+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ni+3.44+ atoms to form OLi4Ni2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.44+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14MgCo13O28 by Materials Project

Li14MgCo13O28 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight 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 MgO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Li–O bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.11 Å) and four longer (2.12 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are one shorter (2.11 Å) and five longer (2.12 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.01 Å) and four longer (2.13 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Li–O bond lengths are 2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–O bond lengths are 2.04 Å. There are seven inequivalent Co+3.08+ sites. In the first Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. In the second Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is one shorter (1.92 Å) and five longer (1.93 Å) Co–O bond length. In the third Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is five shorter (1.93 Å) and one longer (1.94 Å) Co–O bond length. In the fourth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. All Co–O bond lengths are 1.93 Å. In the fifth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Co–O bond lengths are 1.93 Å. In the sixth Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Co–O bond lengths are 1.93 Å. In the seventh Co+3.08+ site, Co+3.08+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Co–O bond lengths are 1.93 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MgCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mg2+, and two Co+3.08+ atoms to form a mixture of edge and corner-sharing OLi3MgCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2O7 by Materials Project

Li6Ti2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with seven LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three TiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three TiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with eight LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with four TiO6 octahedra, edges with three LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with nine LiO5 square pyramids, edges with four TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with nine LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with nine LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the second O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the sixth O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of corner and edge-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 4–18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MgNi7O16 by Materials Project

Li7MgNi7O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. There are four inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ni–O bond distances ranging from 1.84–2.02 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 1.85–1.89 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.05 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ni–O bond distances ranging from 1.87–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with three OLi3MgNi2 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi3MgNi2 octahedra that share corners with five OLi3MgNi2 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with nine OLi3MgNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3MgNi2 octahedra, corners with three OLi2Ni3 square pyramids, edges with ten OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi3MgNi2 octahedra, corners with four OLi2Ni3 square pyramids, edges with five OLi3MgNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3MgNi2 octahedra, corners with six OLi2Ni3 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.29+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3MgNi2 octahedra, corners with six OLi2Ni3 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3MgNi2 octahedra, corners with two equivalent OLi2Ni3 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn13Fe3O32 by Materials Project

Li8Mn13Fe3O32 is Spinel-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 four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the eleventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the twelfth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the thirteenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. 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 six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.62+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2Fe tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLi

36 MATERIALS SCIENCE↗