Materials Data on TlBiTe2 by Materials Project
TlBiTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Te bond lengths are 3.47 Å. Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–Te bond lengths are 3.18 Å. Te2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.