Materials Data on Cs2CuP2O7 by Materials Project

Abstract

Cs2CuP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with three PO4 tetrahedra, and edges with three PO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.01–3.49 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two 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 CsO8 hexagonal bipyramid, a cornercorner with one PO4 tetrahedra, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Cu2+, and one P5+ atom.