Materials Data on Cs3TaS4 by Materials Project

Abstract

Cs3TaS4 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 3.53–3.86 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 3.53–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. All Ta–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SCs5Ta octahedra. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.