Materials Data on Li8Cr(FeO4)3 by Materials Project

Abstract

Li8Cr(FeO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight 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 CrO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are four shorter (2.09 Å) and two longer (2.12 Å) Li–O bond lengths. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Cr–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Fe atom to form a mixture of distorted corner and edge-sharing OLi4CrFe pentagonal pyramids. In the second O site, O is bonded to four Li and two Fe atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids. In the third O site, O is bonded in a 6-coordinate geometry to four Li, one Cr, and one Fe atom. In the fourth O site, O is bonded to four Li, one Cr, and one Fe atom to form distorted OLi4CrFe pentagonal pyramids that share corners with six OLi4Fe2 pentagonal pyramids and edges with eight OLi4CrFe pentagonal pyramids. In the fifth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 pentagonal pyramids that share corners with six OLi4Fe2 pentagonal pyramids and edges with twelve OLi4CrFe pentagonal pyramids. In the sixth O site, O is bonded to four Li and two Fe atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids.