In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Te(1) atoms to form InTe6 octahedra that share corners with six equivalent In(2)Sb3Te3 octahedra, edges with six equivalent In(2)Sb3Te3 octahedra, and edges with six equivalent In(1)Te6 octahedra. The corner-sharing octahedra are not tilted. In the second In site, In(2) is bonded to three equivalent Sb(1) and three equivalent Te(1) atoms to form InSb3Te3 octahedra that share corners with three equivalent In(2)Sb3Te3 octahedra, corners with three equivalent In(1)Te6 octahedra, edges with three equivalent In(1)Te6 octahedra, and edges with nine equivalent In(2)Sb3Te3 octahedra. The corner-sharing octahedra are not tilted. Sb(1) is bonded to six equivalent In(2) atoms to form SbIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with six equivalent Sb(1)In6 octahedra, and edges with six equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te(1) is bonded to three equivalent In(1) and three equivalent In(2) atoms to form TeIn6 octahedra that share corners with three equivalent Sb(1)In6 octahedra, corners with three equivalent Te(1)In6 octahedra, edges with three equivalent Sb(1)In6 octahedra, and edges with nine equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
In3Sb1Te2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to six equivalent Te(1) atoms to form InTe6 octahedra that share corners with six equivalent In(2)Sb3Te3 octahedra, edges with six equivalent In(2)Sb3Te3 octahedra, and edges with six equivalent In(1)Te6 octahedra. The corner-sharing octahedra are not tilted. All In(1)-Te(1) bond lengths are 3.15 Å. In the second In site, In(2) is bonded to three equivalent Sb(1) and three equivalent Te(1) atoms to form InSb3Te3 octahedra that share corners with three equivalent In(2)Sb3Te3 octahedra, corners with three equivalent In(1)Te6 octahedra, edges with three equivalent In(1)Te6 octahedra, and edges with nine equivalent In(2)Sb3Te3 octahedra. The corner-sharing octahedra are not tilted. All In(2)-Sb(1) bond lengths are 3.06 Å. All In(2)-Te(1) bond lengths are 3.15 Å. Sb(1) is bonded to six equivalent In(2) atoms to form SbIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with six equivalent Sb(1)In6 octahedra, and edges with six equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te(1) is bonded to three equivalent In(1) and three equivalent In(2) atoms to form TeIn6 octahedra that share corners with three equivalent Sb(1)In6 octahedra, corners with three equivalent Te(1)In6 octahedra, edges with three equivalent Sb(1)In6 octahedra, and edges with nine equivalent Te(1)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.