Materials Data on Li6Fe2C4SO16 by Materials Project

Abstract

Li6Fe2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- 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 61–78°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. All Fe–O bond lengths are 2.15 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S4+ is bonded to four equivalent O2- 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 O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S4+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one C4+ atom.