Materials Data on V2CrS4 by Materials Project

Abstract

V2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are two shorter (2.39 Å) and four longer (2.43 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Cr3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Cr3+ atoms.