DOI: 10.17188/1201241
title: Materials Data on Cu5P3O13 by Materials Project

description: Cu5P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, edges with two equivalent CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, edges with two equivalent CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.68 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two CuO6 octahedra, corners with four PO4 tetrahedra, edges with two CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.94–2.17 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.84–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. 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 corners with two CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cu+2.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.20+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Cu+2.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a tetrahedral geometry to four Cu+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.20+ and one P5+ atom.