Materials Data on VCrCuS4 by Materials Project

Abstract

VCrCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent CrS6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) V–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent VS6 octahedra. There are four shorter (2.39 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent VS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V5+, one Cr2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to one V5+, two equivalent Cr2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SVCr2Cu trigonal pyramids.