Materials Data on CaV4Co(CuO6)2 by Materials Project

CaCu2CoV4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.63 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom.