Materials Data on Tl2GeS3 by Materials Project

Abstract

Tl2GeS3 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 3.06–3.73 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 3.09–3.98 Å. Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.30 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 Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Ge4+ atoms.