Materials Data on Cu5(PO6)2 by Materials Project

Abstract

Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.80+ and one P5+ atom.