Materials Data on TlIn5S7 by Materials Project

Abstract

TlIn5S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.82 Å. There are five inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.72 Å. In the second In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.59–2.82 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.56–3.26 Å. In the fourth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.84 Å. In the fifth In+2.60+ site, In+2.60+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.67 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three equivalent In+2.60+ atoms to form distorted STl2In3 trigonal bipyramids that share corners with six SIn5 square pyramids, edges with two SIn5 square pyramids, and edges with four equivalent STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with four equivalent STl2In3 trigonal bipyramids, edges with four equivalent SIn5 square pyramids, and an edgeedge with one STl2In3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.60+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four In+2.60+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.60+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.60+ atoms to form a mixture of distorted edge and corner-sharing STl2In3 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three In+2.60+ atoms.