Materials Data on TlIn5S6 by Materials Project

Abstract

TlIn5S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.52 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the second In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) In–S bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.24 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.20+ atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three In+2.20+ atoms.