Materials Data on V3CuO8 by Materials Project
V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.