Materials Data on CrPO4 by Materials Project

Abstract

CrPO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrPO4 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom.