DOI: 10.17188/1686709
title: Materials Data on Cr2(PO3)5 by Materials Project

description: Cr2(PO3)5 crystallizes in the monoclinic Pc 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 CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.36 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 six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.39 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one P5+ atom.