Materials Data on Li2VCrS4 by Materials Project

Abstract

Li2VCrS4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.59–2.64 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.43 Å) and two longer (2.45 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.41 Å) and two longer (2.43 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+, two equivalent V3+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SLi3V2Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+, one V3+, and two equivalent Cr3+ atoms.