Materials Data on Cs2WS4 by Materials Project

Abstract

Cs2WS4 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 S2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.80 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. All W–S bond lengths are 2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Cs1+ and one W6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one W6+ atom to form distorted corner-sharing SCs4W square pyramids.