Materials Data on Cu3Ge(PO5)2 by Materials Project

Abstract

Cu3Ge(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom.