Materials Data on Li5Fe3O8 by Materials Project

Abstract

Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.05–2.11 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Li–O bond distances ranging from 2.11–2.35 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the second O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the third O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the fourth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the sixth O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the seventh O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the eighth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the tenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the eleventh O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the thirteenth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the fifteenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms.