Materials Data on VCu3O4 by Materials Project

Abstract

Cu3VO4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with twelve CuO4 tetrahedra. All V–O bond lengths are 1.80 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight CuO4 tetrahedra. All Cu–O bond lengths are 2.04 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. All Cu–O bond lengths are 2.06 Å. O2- is bonded to one V5+ and three Cu1+ atoms to form corner-sharing OVCu3 tetrahedra.