(BiSb)2Te3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Bi(1) is bonded to three equivalent Bi(1) and three equivalent Te(1) atoms to form BiBi3Te3 octahedra that share corners with three equivalent Sb(1)Te6 octahedra, corners with three equivalent Te(1)Bi3Sb3 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles are 10°. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SbTe6 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form distorted TeBi3Sb3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Sb6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Sb6 octahedra, and edges with six equivalent Te(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Te site, Te(2) is bonded to six equivalent Sb(1) atoms to form TeSb6 octahedra that share corners with six equivalent Te(1)Bi3Sb3 octahedra, edges with six equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles are 4°.
(BiSb)2Te3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Bi(1) is bonded to three equivalent Bi(1) and three equivalent Te(1) atoms to form BiBi3Te3 octahedra that share corners with three equivalent Sb(1)Te6 octahedra, corners with three equivalent Te(1)Bi3Sb3 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Bi(1)Bi3Te3 octahedra. The corner-sharing octahedral tilt angles are 10°. All Bi(1)-Bi(1) bond lengths are 3.08 Å. All Bi(1)-Te(1) bond lengths are 3.52 Å. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SbTe6 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, and edges with nine equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. All Sb(1)-Te(1) bond lengths are 3.06 Å. All Sb(1)-Te(2) bond lengths are 3.21 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form distorted TeBi3Sb3 octahedra that share corners with three equivalent Bi(1)Bi3Te3 octahedra, corners with three equivalent Te(2)Sb6 octahedra, edges with three equivalent Bi(1)Bi3Te3 octahedra, edges with three equivalent Te(2)Sb6 octahedra, and edges with six equivalent Te(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Te site, Te(2) is bonded to six equivalent Sb(1) atoms to form TeSb6 octahedra that share corners with six equivalent Te(1)Bi3Sb3 octahedra, edges with six equivalent Te(1)Bi3Sb3 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles are 4°.