Materials Data on Li2CrS4 by Materials Project

Abstract

Li2CrS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.59 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve LiS5 square pyramids, corners with two SLi2CrS tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two LiS5 square pyramids. There are a spread of Cr–S bond distances ranging from 2.37–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids.