Materials Data on V2Cu2BiO8 by Materials Project

V2Cu2BiO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.74–2.07 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cu–O bond distances ranging from 1.83–2.16 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V5+, one Cu+1.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+, two equivalent Cu+1.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent V5+, one Cu+1.50+, and one Bi3+ atom to form distorted OV2CuBi tetrahedra that share corners with two equivalent OV2CuBi tetrahedra, a cornercorner with one OVCu2Bi trigonal pyramid, and edges with two equivalent OVCu2Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to one V5+, two equivalent Cu+1.50+, and one Bi3+ atom to form distorted OVCu2Bi trigonal pyramids that share a cornercorner with one OV2CuBi tetrahedra, corners with two equivalent OVCu2Bi trigonal pyramids, and edges with two equivalent OV2CuBi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+1.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu+1.50+ atoms.