Materials Data on CrPO4 by Materials Project

Abstract

CrPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with three equivalent PO4 tetrahedra, an edgeedge with one CrO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 square pyramids and an edgeedge with one CrO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cr3+ and 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.