Materials Data on Li6Fe5O12 by Materials Project

Abstract

Li6Fe5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.08–2.29 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 LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third 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 LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. 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 LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.07–2.21 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 2.06–2.28 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 3–11°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.03–2.45 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.09–2.16 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the eleventh 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Li–O bond distances ranging from 2.11–2.19 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 five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Fe–O bond distances ranging from 1.85–2.05 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi3Fe3 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the second O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi3Fe3 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the fifth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi3Fe3 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi3Fe3 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi3Fe3 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the ninth O site, O is bonded to three Li and two Fe atoms to form OLi3Fe2 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi3Fe2 square pyramids, edges with five OLi4Fe2 octahedra, and edges with three OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the tenth O site, O is bonded to three Li and two Fe atoms to form OLi3Fe2 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi4Fe2 octahedra, and edges with three OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the eleventh O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the twelfth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the thirteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with seven OLi4Fe2 octahedra, and edges with five OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two OLi2Fe3 square pyramids. The corner-sharing octahe