Materials Data on CdCuP2O7 by Materials Project

Abstract

CdCuP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.53 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom.