Materials Data on Rb2MoS4 by Materials Project

Abstract

Rb2MoS4 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 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.67 Å. In the second 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 3.63–3.92 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo6+ atom.