Materials Data on Cs3AsO4 by Materials Project

Abstract

Cs3AsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.30 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 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 five Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom.