Materials Data on Tl2SiS3 by Materials Project

Abstract

Tl2SiS3 crystallizes in the triclinic P-1 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 3.04–3.69 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.98 Å. Si4+ is bonded to four S2- atoms to form edge-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.10–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.