In4Sb1Te3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Sb(1), one Te(1), one Te(2), and two equivalent Te(3) atoms to form InSb2Te4 octahedra that share corners with two equivalent In(2)Sb2Te4 octahedra, corners with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, edges with four equivalent In(3)SbTe5 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second In site, In(2) is bonded to two equivalent Sb(1), one Te(1), one Te(2), and two equivalent Te(3) atoms to form InSb2Te4 octahedra that share corners with two equivalent In(1)Sb2Te4 octahedra, corners with four equivalent In(2)Sb2Te4 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(3)SbTe5 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third In site, In(3) is bonded to one Sb(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms to form InSbTe5 octahedra that share corners with two equivalent In(4)SbTe5 octahedra, corners with four equivalent In(3)SbTe5 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth In site, In(4) is bonded to one Sb(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms to form InSbTe5 octahedra that share corners with two equivalent In(3)SbTe5 octahedra, corners with four equivalent In(4)SbTe5 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, and edges with four equivalent In(3)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Sb(1) is bonded to one In(3), one In(4), two equivalent In(1), and two equivalent In(2) atoms to form SbIn6 octahedra that share corners with two equivalent Te(3)In6 octahedra, corners with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one In(1), one In(2), two equivalent In(3), and two equivalent In(4) atoms to form TeIn6 octahedra that share corners with two equivalent Te(2)In6 octahedra, corners with four equivalent Te(1)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Te site, Te(2) is bonded to one In(1), one In(2), two equivalent In(3), and two equivalent In(4) atoms to form TeIn6 octahedra that share corners with two equivalent Te(1)In6 octahedra, corners with four equivalent Te(2)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Te site, Te(3) is bonded to one In(3), one In(4), two equivalent In(1), and two equivalent In(2) atoms to form TeIn6 octahedra that share corners with two equivalent Sb(1)In6 octahedra, corners with four equivalent Te(3)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(2)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
In4Sb1Te3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Sb(1), one Te(1), one Te(2), and two equivalent Te(3) atoms to form InSb2Te4 octahedra that share corners with two equivalent In(2)Sb2Te4 octahedra, corners with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, edges with four equivalent In(3)SbTe5 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both In(1)-Sb(1) bond lengths are 3.11 Å. The In(1)-Te(1) bond length is 3.15 Å. The In(1)-Te(2) bond length is 3.11 Å. There is one shorter (3.13 Å) and one longer (3.15 Å) In(1)-Te(3) bond length. In the second In site, In(2) is bonded to two equivalent Sb(1), one Te(1), one Te(2), and two equivalent Te(3) atoms to form InSb2Te4 octahedra that share corners with two equivalent In(1)Sb2Te4 octahedra, corners with four equivalent In(2)Sb2Te4 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(3)SbTe5 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There is one shorter (3.12 Å) and one longer (3.16 Å) In(2)-Sb(1) bond length. The In(2)-Te(1) bond length is 3.09 Å. The In(2)-Te(2) bond length is 3.11 Å. There is one shorter (3.10 Å) and one longer (3.12 Å) In(2)-Te(3) bond length. In the third In site, In(3) is bonded to one Sb(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms to form InSbTe5 octahedra that share corners with two equivalent In(4)SbTe5 octahedra, corners with four equivalent In(3)SbTe5 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, and edges with four equivalent In(4)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. The In(3)-Sb(1) bond length is 3.09 Å. The In(3)-Te(3) bond length is 3.14 Å. There is one shorter (3.13 Å) and one longer (3.15 Å) In(3)-Te(1) bond length. There is one shorter (3.08 Å) and one longer (3.14 Å) In(3)-Te(2) bond length. In the fourth In site, In(4) is bonded to one Sb(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms to form InSbTe5 octahedra that share corners with two equivalent In(3)SbTe5 octahedra, corners with four equivalent In(4)SbTe5 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(2)Sb2Te4 octahedra, and edges with four equivalent In(3)SbTe5 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. The In(4)-Sb(1) bond length is 3.09 Å. The In(4)-Te(3) bond length is 3.15 Å. There is one shorter (3.10 Å) and one longer (3.12 Å) In(4)-Te(1) bond length. There is one shorter (3.13 Å) and one longer (3.15 Å) In(4)-Te(2) bond length. Sb(1) is bonded to one In(3), one In(4), two equivalent In(1), and two equivalent In(2) atoms to form SbIn6 octahedra that share corners with two equivalent Te(3)In6 octahedra, corners with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one In(1), one In(2), two equivalent In(3), and two equivalent In(4) atoms to form TeIn6 octahedra that share corners with two equivalent Te(2)In6 octahedra, corners with four equivalent Te(1)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Te site, Te(2) is bonded to one In(1), one In(2), two equivalent In(3), and two equivalent In(4) atoms to form TeIn6 octahedra that share corners with two equivalent Te(1)In6 octahedra, corners with four equivalent Te(2)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(3)In6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Te site, Te(3) is bonded to one In(3), one In(4), two equivalent In(1), and two equivalent In(2) atoms to form TeIn6 octahedra that share corners with two equivalent Sb(1)In6 octahedra, corners with four equivalent Te(3)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(2)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.