Materials Data on Cs3VS4 by Materials Project

Abstract

Cs3VS4 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 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.70 Å. V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one V5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one V5+ atom to form distorted edge-sharing SCs5V octahedra.