DOI: 10.17188/1317789
title: Materials Data on CaCu3P3O13 by Materials Project

description: CaCu3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with five CuO6 octahedra, corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.91–2.24 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.96–2.09 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 a cornercorner with one CuO6 octahedra, corners with three equivalent CuO5 square pyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, a cornercorner with one CuO5 square pyramid, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom.