Materials Data on Tl4SnS4 by Materials Project

Abstract

Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.60 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.71 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.56 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom.