Materials Data on Li3(CrS2)4 by Materials Project

Abstract

Li3(CrS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. There are three inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two equivalent SLi2Cr3 square pyramids, and edges with two equivalent SLiCr3 trigonal pyramids. In the third S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four SLiCr3 trigonal pyramids, and edges with two SLi2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two SLi2Cr3 square pyramids, and edges with two SLiCr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four equivalent SLiCr3 trigonal pyramids, and edges with two equivalent SLi2Cr3 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.25+ atoms.