Materials Data on In2S3 by Materials Project

Abstract

In2S3 is beta indium sulfide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.51 Å) and two longer (2.52 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are two shorter (2.56 Å) and four longer (2.70 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms.