Materials Data on In2AgTe3I by Materials Project

Abstract

AgIn2Te3I crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to three Te2- and one I1- atom to form AgTe3I tetrahedra that share corners with two equivalent AgTe3I tetrahedra and corners with seven InTe3I tetrahedra. There are one shorter (2.79 Å) and two longer (2.80 Å) Ag–Te bond lengths. The Ag–I bond length is 2.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with three equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are one shorter (2.82 Å) and two longer (2.88 Å) In–Te bond lengths. The In–I bond length is 2.79 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe3I tetrahedra and corners with five InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra. I1- is bonded in a water-like geometry to one Ag1+ and one In3+ atom.