Materials Data on Cs2AgSbS4 by Materials Project

Abstract

Cs2AgSbS4 crystallizes in the triclinic P-1 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 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.20 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.99 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one Sb5+ atom.