Materials Data on In5S5Br by Materials Project

Abstract

In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. 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 2.64–2.71 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Br1- atoms to form edge-sharing InS4Br2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.64 Å. Both In–Br bond lengths are 2.93 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to four S2- and one Br1- atom. There are two shorter (3.18 Å) and two longer (3.32 Å) In–S bond lengths. The In–Br bond length is 3.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a 3-coordinate geometry to three In+2.20+ atoms.