Materials Data on Ag2BiSbTe4 by Materials Project

Abstract

Ag2BiSbTe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent BiTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Ag–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.13 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ag1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeAg3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form TeAg3BiSb2 octahedra that share corners with six equivalent TeAg3BiSb2 octahedra and edges with twelve TeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.