Materials Data on Ca3V3(CuO6)2 by Materials Project

Abstract

Ca3V3(CuO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All V–O bond lengths are 1.76 Å. Cu+1.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Cu–O bond lengths are 2.14 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu+1.50+ atom.