Materials Data on In2AgS3Cl by Materials Project

Abstract

AgIn2S3Cl 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 Cl1- atom to form AgS3Cl trigonal pyramids that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. All Ag–S bond lengths are 2.50 Å. The Ag–Cl bond length is 3.03 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 AgS3Cl trigonal pyramids and edges with six equivalent InS4Cl2 octahedra. All In–S bond lengths are 2.67 Å. In the second In3+ site, In3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form InS4Cl2 octahedra that share corners with six equivalent AgS3Cl trigonal pyramids and edges with six InS6 octahedra. All In–S bond lengths are 2.60 Å. Both In–Cl bond lengths are 2.80 Å. S2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SIn3Ag tetrahedra. Cl1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.