Materials Data on In2S3 by Materials Project

Abstract

In2S3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.35 Å) and two longer (2.50 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with three InS6 octahedra. There are a spread of In–S bond distances ranging from 2.48–2.81 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.80 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.77 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of In–S bond distances ranging from 2.39–2.58 Å. In the seventh In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of In–S bond distances ranging from 2.46–2.49 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two In3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms.