Materials Data on Li6Fe2B4SO16 by Materials Project

Abstract

Li6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Li and one S atom to form edge-sharing OLi3S trigonal pyramids.