Materials Data on TlGaS2 by Materials Project

Abstract

TlGaS2 crystallizes in the monoclinic C2/c 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 3.31–3.79 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 3.32–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms.