Materials Data on CuAsO3 by Materials Project

Abstract

CuAsO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuAsO3 sheet oriented in the (0, 1, 0) direction. Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.84 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu1+ and one As5+ atom.