Materials Data on In11S16 by Materials Project

In11S16 is beta indium sulfide-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent In+2.91+ sites. In the first In+2.91+ site, In+2.91+ is bonded to six S2- atoms to form InS6 octahedra that share corners with five InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.69 Å. In the second In+2.91+ site, In+2.91+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.73 Å. In the third In+2.91+ site, In+2.91+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All In–S bond lengths are 2.50 Å. In the fourth In+2.91+ site, In+2.91+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.57 Å) and two longer (2.60 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.91+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.91+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.91+ atoms. In the fourth S2- site, S2- is bonded to four In+2.91+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.