Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Sn(2)Te3Se3 octahedra, edges with six equivalent Sn(2)Te3Se3 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form SnTe3Se3 octahedra that share corners with three equivalent Sn(2)Te3Se3 octahedra, corners with three equivalent Sn(1)Te6 octahedra, edges with three equivalent Sn(1)Te6 octahedra, and edges with nine equivalent Sn(2)Te3Se3 octahedra. The corner-sharing octahedra are not tilted. Te(1) 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)Sn6 octahedra, corners with three equivalent Se(1)Sn6 octahedra, edges with three equivalent Se(1)Sn6 octahedra, and edges with nine equivalent Te(1)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Se(1) is bonded to six equivalent Sn(2) atoms to form SeSn6 octahedra that share corners with six equivalent Te(1)Sn6 octahedra, edges with six equivalent Te(1)Sn6 octahedra, and edges with six equivalent Se(1)Sn6 octahedra. The corner-sharing octahedral tilt angles are 4°.
Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Sn(2)Te3Se3 octahedra, edges with six equivalent Sn(2)Te3Se3 octahedra, and edges with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. All Sn(1)-Te(1) bond lengths are 3.17 Å. In the second Sn site, Sn(2) is bonded to three equivalent Te(1) and three equivalent Se(1) atoms to form SnTe3Se3 octahedra that share corners with three equivalent Sn(2)Te3Se3 octahedra, corners with three equivalent Sn(1)Te6 octahedra, edges with three equivalent Sn(1)Te6 octahedra, and edges with nine equivalent Sn(2)Te3Se3 octahedra. The corner-sharing octahedra are not tilted. All Sn(2)-Te(1) bond lengths are 3.17 Å. All Sn(2)-Se(1) bond lengths are 3.04 Å. Te(1) 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)Sn6 octahedra, corners with three equivalent Se(1)Sn6 octahedra, edges with three equivalent Se(1)Sn6 octahedra, and edges with nine equivalent Te(1)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Se(1) is bonded to six equivalent Sn(2) atoms to form SeSn6 octahedra that share corners with six equivalent Te(1)Sn6 octahedra, edges with six equivalent Te(1)Sn6 octahedra, and edges with six equivalent Se(1)Sn6 octahedra. The corner-sharing octahedral tilt angles are 4°.