Materials Data on CsAsO3 by Materials Project

Abstract

CsAsO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.51 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent As5+ atoms.