Materials Data on Tl2SnS3 by Materials Project

Abstract

Tl2SnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.52 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Tl1+ and two equivalent Sn4+ atoms.