Materials Data on InAgTe2 by Materials Project

Abstract

AgInTe2 is Caswellsilverite-like structured and 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 six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 six equivalent TeIn2Ag4 octahedra and edges with twelve TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.