Materials Data on Tl2BiSbTe4 by Materials Project

Abstract

Tl2BiSbTe4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.44 Å) and two longer (3.45 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (3.48 Å) and two longer (3.50 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.17 Å) and two longer (3.18 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (3.12 Å) and four longer (3.13 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Tl1+, one Bi3+, and two equivalent Sb3+ atoms to form TeTl3BiSb2 octahedra that share corners with six equivalent TeTl3BiSb2 octahedra and edges with twelve TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°.