Materials Data on Ca3V3(NiO6)2 by Materials Project

Abstract

Ca3V3(NiO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Ca–O bond lengths. V+4.67+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.77 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Ni–O bond lengths are 2.09 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V+4.67+, and one Ni2+ atom.