Materials Data on CaNb2Ga2(CuO4)3 by Materials Project

Abstract

CaNb2Ga2(CuO4)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent NbO6 octahedra and faces with four equivalent GaO6 octahedra. All Ca–O bond lengths are 2.65 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ga–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom.