Materials Data on Rb2WS4 by Materials Project

Abstract

Rb2WS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.68 Å. W6+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of W–S bond distances ranging from 2.20–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the third S2- site, S2- is bonded to four Rb1+ and one W6+ atom to form distorted corner-sharing SRb4W square pyramids.