Materials Data on Cs2MoS4 by Materials Project

Abstract

Cs2MoS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.74–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.79 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SCs4Mo square pyramids.