Materials Data on In2AgSe3Br by Materials Project

Abstract

AgIn2Se3Br is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Br1- atom to form AgSe3Br trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. All Ag–Se bond lengths are 2.62 Å. The Ag–Br bond length is 3.02 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Br trigonal pyramids and edges with six equivalent InSe4Br2 octahedra. All In–Se bond lengths are 2.80 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with six equivalent AgSe3Br trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Br bond lengths are 2.96 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Br1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.