Materials Data on Cs3SbS4 by Materials Project
Cs3SbS4 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 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.78 Å. In the second 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 3.57–3.84 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom.