Materials Data on V2CuS4 by Materials Project

Abstract

CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six CuS4 tetrahedra and edges with six VS6 octahedra. There are three shorter (2.36 Å) and three longer (2.46 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Cu–S bond lengths are 2.22 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.26 Å) and two longer (2.27 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Cu1+ atom.