Materials Data on Cs2MoSe4 by Materials Project

Abstract

Cs2MoSe4 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å. Mo6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.33 Å) and one longer (2.35 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SeCs4Mo square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom.