Materials Data on VCuO4 by Materials Project
CuVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.72 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.88 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.04 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu3+ atom.