Materials Data on V(CrS2)2 by Materials Project

Abstract

V(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cr–S bond distances ranging from 2.30–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cr–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Cr3+ atoms.