Materials Data on Rb2MoSO4 by Materials Project

Abstract

Rb2MoO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Rb2MoO4 sheets oriented in the (0, 0, 1) direction. In each Rb2MoO4 sheet, there are two inequivalent Rb1+ sites. In the first 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 3.01–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.58 Å) Rb–O bond lengths. Mo2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Mo–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo2+ atom. In the second O2- site, O2- is bonded to four Rb1+ atoms to form corner-sharing ORb4 trigonal pyramids.