Materials Data on Ca3Cu2(GeO4)3 by Materials Project

Abstract

Ca3Cu2(GeO4)3 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 (2.40 Å) and four longer (2.53 Å) Ca–O bond lengths. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cu–O bond lengths are 2.04 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one Ge4+ atom.