Sn3BiTe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SnTe6 octahedra that share corners with three equivalent Sn(2)Te6 octahedra, corners with three equivalent Bi(1)Te6 octahedra, edges with three equivalent Sn(2)Te6 octahedra, edges with three equivalent Bi(1)Te6 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Sn site, Sn(2) is bonded to six equivalent Te(2) atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. Bi(1) is bonded to six equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra, edges with six equivalent Sn(1)Te6 octahedra, and edges with six equivalent Bi(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Sn(1) and three equivalent Bi(1) atoms to form TeSn3Bi3 octahedra that share corners with three equivalent Te(1)Sn3Bi3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(2)Sn6 octahedra, and edges with nine equivalent Te(1)Sn3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to three equivalent Sn(1) and three equivalent Sn(2) atoms to form TeSn6 octahedra that share corners with three equivalent Te(1)Sn3Bi3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(1)Sn3Bi3 octahedra, and edges with nine equivalent Te(2)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Sn3BiTe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form SnTe6 octahedra that share corners with three equivalent Sn(2)Te6 octahedra, corners with three equivalent Bi(1)Te6 octahedra, edges with three equivalent Sn(2)Te6 octahedra, edges with three equivalent Bi(1)Te6 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn(1)-Te(1) bond lengths are 3.25 Å. All Sn(1)-Te(2) bond lengths are 3.18 Å. In the second Sn site, Sn(2) is bonded to six equivalent Te(2) atoms to form a mixture of edge and corner-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn(2)-Te(2) bond lengths are 3.23 Å. Bi(1) is bonded to six equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra, edges with six equivalent Sn(1)Te6 octahedra, and edges with six equivalent Bi(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi(1)-Te(1) bond lengths are 3.21 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Sn(1) and three equivalent Bi(1) atoms to form TeSn3Bi3 octahedra that share corners with three equivalent Te(1)Sn3Bi3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(2)Sn6 octahedra, and edges with nine equivalent Te(1)Sn3Bi3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to three equivalent Sn(1) and three equivalent Sn(2) atoms to form TeSn6 octahedra that share corners with three equivalent Te(1)Sn3Bi3 octahedra, corners with three equivalent Te(2)Sn6 octahedra, edges with three equivalent Te(1)Sn3Bi3 octahedra, and edges with nine equivalent Te(2)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.