Materials Data on Li6CrS4 by Materials Project

Abstract

Li6CrS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.