Materials Data on Cr2PO5 by Materials Project

Abstract

Cr2PO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cr–O bond distances ranging from 2.06–2.38 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Cr+2.50+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one P5+ atom.