Materials Data on Cu3Bi2(PO7)2 by Materials Project

Abstract

Cu3Bi2(PO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.82–2.19 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.67+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.67+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.67+, one Bi5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.67+ atoms.