Materials Data on Cs3SbSe4 by Materials Project

Abstract

Cs3SbSe4 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.18 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SeCs5Sb octahedra.