Materials Data on AgBiTe2 by Materials Project

Abstract

AgBiTe2 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 BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.15 Å) Ag–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.15 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form TeAg4Bi2 octahedra that share corners with six equivalent TeAg4Bi2 octahedra and edges with twelve TeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.