Materials Data on Tl3Ga9S13O2 by Materials Project
Tl3Ga9S13O2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. All Tl–S bond lengths are 3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.39 Å) and six longer (3.51 Å) Tl–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.37 Å. The Ga–O bond length is 1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to two equivalent Tl1+ and three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.