Materials Data on Cs2WSO4 by Materials Project

Abstract

Cs2WO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Cs2WO4 sheets oriented in the (0, 0, 1) direction. In each Cs2WO4 sheet, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.09 Å) and three longer (3.74 Å) Cs–O bond lengths. W2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one W2+ atom. In the second O2- site, O2- is bonded to four Cs1+ atoms to form corner-sharing OCs4 trigonal pyramids.