Materials Data on CrAsO5 by Materials Project

Abstract

CrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr5+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.57–2.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom.