Materials Data on Li8FeO6 by Materials Project

Abstract

Li8FeO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.22 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with eight LiO4 tetrahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, and edges with three LiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.19 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There is one shorter (1.96 Å) and three longer (2.02 Å) Li–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three LiO4 trigonal pyramids. There is three shorter (1.83 Å) and one longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with three LiO4 trigonal pyramids. There is three shorter (1.84 Å) and one longer (1.93 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O is bonded to four Li and one Fe atom to form corner-sharing OLi4Fe trigonal bipyramids. In the third O site, O is bonded in a 7-coordinate geometry to seven Li atoms. In the fourth O site, O is bonded in a 7-coordinate geometry to six Li and one Fe atom. In the fifth O site, O is bonded in a 7-coordinate geometry to six Li and one Fe atom. In the sixth O site, O is bonded in a 7-coordinate geometry to seven Li atoms. In the seventh O site, O is bonded to four Li and one Fe atom to form corner-sharing OLi4Fe trigonal bipyramids. In the eighth O site, O is bonded to four Li and one Fe atom to form corner-sharing OLi4Fe trigonal bipyramids.