Materials Data on Rb2MoS3O by Materials Project

Abstract

Rb2MoS3O 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 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.83 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.59 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom.