Materials Data on Cs2SO4 by Materials Project

Abstract

Cs2SO4 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 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.50 Å) and one longer (1.51 Å) S–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 Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one S6+ atom.