Materials Data on AgSbTe2 by Materials Project

Abstract

AgSbTe2 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 SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Ag–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.08 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form TeAg4Sb2 octahedra that share corners with six equivalent TeAg4Sb2 octahedra and edges with twelve TeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.