Materials Data on In5S5Cl by Materials Project

Abstract

In5S5Cl crystallizes in the monoclinic P2_1/m 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 2.64–2.70 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Cl1- atoms to form edge-sharing InS4Cl2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.60 Å. Both In–Cl bond lengths are 2.83 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 (2.54 Å) and two longer (2.61 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. All In–S bond lengths are 2.58 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are two shorter (3.25 Å) and one longer (3.31 Å) In–S bond lengths. Both In–Cl bond lengths are 3.24 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 distorted T-shaped geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 2-coordinate geometry to four In+2.20+ atoms.