Materials Data on K3CuPCO7 by Materials Project

Abstract

K3CuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one CuO6 octahedra, and a faceface with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of K–O bond distances ranging from 2.61–2.85 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.41 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Cu2+, and one P5+ atom.