Materials Data on Tl2GePbS4 by Materials Project

Abstract

Tl2PbGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.15–3.53 Å. In the second 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 3.11–3.57 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.30 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+, two equivalent Pb2+, 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 1-coordinate geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one Ge4+ atom.