Materials Data on TlGeS2 by Materials Project

Abstract

TlGeS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first 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 3.18–3.78 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 3.07–3.93 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Ge–S bond lengths. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.18–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ge3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tl1+ and two Ge3+ atoms.