Materials Data on In2AgTe3Cl by Materials Project

Abstract

AgIn2Te3Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to five Te2- and one Cl1- atom to form distorted InTe5Cl octahedra that share corners with six equivalent InTe5Cl octahedra, edges with four equivalent AgTe6 octahedra, and edges with four equivalent InTe5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (3.05 Å) and one longer (3.08 Å) In–Te bond lengths. The In–Cl bond length is 2.62 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+ and four equivalent In3+ atoms to form TeIn4Ag square pyramids that share corners with five equivalent TeIn4Ag square pyramids, edges with four equivalent TeIn2Ag4 octahedra, and edges with four equivalent TeIn4Ag square pyramids. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag4 octahedra that share corners with four equivalent TeIn2Ag4 octahedra, edges with four equivalent TeIn2Ag4 octahedra, and edges with eight equivalent TeIn4Ag square pyramids. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a linear geometry to two equivalent In3+ atoms.