Materials Data on Rb2WSO4 by Materials Project

Abstract

Rb2WO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Rb2WO4 sheets oriented in the (0, 0, 1) direction. In each Rb2WO4 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.25 Å. 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 1-coordinate geometry to four Rb1+ and one W2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ atom.