Materials Data on VCdCuO4 by Materials Project

Abstract

CuCd(VO4) is Esseneite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is two shorter (1.74 Å) and two longer (1.78 Å) V–O bond length. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.42 Å) Cu–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.39 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu1+, and one Cd2+ atom. In the second O2- site, O2- is bonded to one V5+, one Cu1+, and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing OVCd2Cu tetrahedra.