Materials Data on CrAsO6 by Materials Project

Abstract

CrAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr is bonded to six O atoms to form distorted CrO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–2.14 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All As–O bond lengths are 1.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one As atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one As atom.