Materials Data on In2AgS3Br by Materials Project

Abstract

AgIn2S3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent S2- and one Br1- atom to form distorted AgS3Br trigonal pyramids that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 42–68°. All Ag–S bond lengths are 2.52 Å. The Ag–Br bond length is 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS3Br trigonal pyramids and edges with six equivalent InS4Br2 octahedra. All In–S bond lengths are 2.69 Å. In the second In3+ site, In3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form InS4Br2 octahedra that share corners with six equivalent AgS3Br trigonal pyramids and edges with six InS6 octahedra. All In–S bond lengths are 2.61 Å. Both In–Br bond lengths are 2.91 Å. S2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SIn3Ag tetrahedra. Br1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.