Materials Data on Li7Fe5O12 by Materials Project

Abstract

Li7Fe5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 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 2.06–2.28 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 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 2.08–2.24 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 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 2.06–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.14 Å) and one longer (2.15 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 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 2.05–2.32 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. All Fe–O bond lengths are 2.04 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is one shorter (1.92 Å) and five longer (1.93 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is two shorter (1.92 Å) and four longer (1.93 Å) Fe–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighteenth O site, O is bonded to four Li and two Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the nineteenth O site, O is bonded to three Li and three Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In