Materials Data on V2Cu3H2O9 by Materials Project

Abstract

Cu3(OH)2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four dihydrogen molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.89 Å) and four longer (2.09 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.