Materials Data on In6S7 by Materials Project

Abstract

In6S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.65 Å) In–S bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) In–S bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.83 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the fifth In+2.33+ site, In+2.33+ 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 sixth In+2.33+ site, In+2.33+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 3.09–3.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 square pyramids. In the second S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the seventh S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SIn5 square pyramids.