Materials Data on V5CuO12 by Materials Project
V5CuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.60+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.60+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms.