Materials Data on VCuS4 by Materials Project

Abstract

VCuS4 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 and edges with two equivalent VS6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) V–S bond lengths. Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.20 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Cu3+ atom.