Sb2Te3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form SbTe6 octahedra that share corners with two equivalent Sb(2)Te6 octahedra, corners with four equivalent Sb(1)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with four equivalent Te(4)Te6 octahedra, and edges with five equivalent Sb(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Sb site, Sb(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form SbTe6 octahedra that share corners with two equivalent Sb(1)Te6 octahedra, corners with two equivalent Sb(2)Te6 octahedra, corners with two equivalent Te(4)Te6 octahedra,  an edgeedge with one Te(4)Te6 octahedra, edges with five equivalent Sb(1)Te6 octahedra, and edges with six equivalent Sb(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Te(4) atoms to form distorted TeSb4Te2 octahedra that share corners with two equivalent Te(2)Sb6 octahedra, corners with four equivalent Te(1)Sb4Te2 octahedra, edges with three equivalent Te(1)Sb4Te2 octahedra, edges with four equivalent Te(3)Sb4Te2 octahedra, and edges with five equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Te site, Te(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form TeSb6 octahedra that share corners with two equivalent Te(1)Sb4Te2 octahedra, corners with two equivalent Te(3)Sb4Te2 octahedra, corners with two equivalent Te(2)Sb6 octahedra,  an edgeedge with one Te(3)Sb4Te2 octahedra, edges with five equivalent Te(1)Sb4Te2 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Te site, Te(3) is bonded to four equivalent Sb(1) and two equivalent Te(4) atoms to form TeSb4Te2 octahedra that share corners with two equivalent Te(3)Sb4Te2 octahedra, corners with four equivalent Te(2)Sb6 octahedra, edges with two equivalent Te(3)Sb4Te2 octahedra, edges with two equivalent Te(2)Sb6 octahedra, and edges with eight equivalent Te(1)Sb4Te2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth Te site, Te(4) is bonded to two equivalent Te(3) and four equivalent Te(1) atoms to form TeTe6 octahedra that share corners with two equivalent Te(4)Te6 octahedra, corners with four equivalent Sb(2)Te6 octahedra, edges with two equivalent Sb(2)Te6 octahedra, edges with two equivalent Te(4)Te6 octahedra, and edges with eight equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Sb2Te3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form SbTe6 octahedra that share corners with two equivalent Sb(2)Te6 octahedra, corners with four equivalent Sb(1)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, edges with four equivalent Te(4)Te6 octahedra, and edges with five equivalent Sb(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Sb(1)-Te(1) bond lengths are 3.13 Å. Both Sb(1)-Te(2) bond lengths are 3.17 Å. Both Sb(1)-Te(3) bond lengths are 3.21 Å. In the second Sb site, Sb(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form SbTe6 octahedra that share corners with two equivalent Sb(1)Te6 octahedra, corners with two equivalent Sb(2)Te6 octahedra, corners with two equivalent Te(4)Te6 octahedra,  an edgeedge with one Te(4)Te6 octahedra, edges with five equivalent Sb(1)Te6 octahedra, and edges with six equivalent Sb(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. Both Sb(2)-Te(1) bond lengths are 3.07 Å. There are two shorter (3.12 Å) and two longer (3.25 Å) Sb(2)-Te(2) bond lengths. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Te(4) atoms to form distorted TeSb4Te2 octahedra that share corners with two equivalent Te(2)Sb6 octahedra, corners with four equivalent Te(1)Sb4Te2 octahedra, edges with three equivalent Te(1)Sb4Te2 octahedra, edges with four equivalent Te(3)Sb4Te2 octahedra, and edges with five equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Te(1)-Te(4) bond lengths are 3.37 Å. In the second Te site, Te(2) is bonded to two equivalent Sb(1) and four equivalent Sb(2) atoms to form TeSb6 octahedra that share corners with two equivalent Te(1)Sb4Te2 octahedra, corners with two equivalent Te(3)Sb4Te2 octahedra, corners with two equivalent Te(2)Sb6 octahedra,  an edgeedge with one Te(3)Sb4Te2 octahedra, edges with five equivalent Te(1)Sb4Te2 octahedra, and edges with six equivalent Te(2)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third Te site, Te(3) is bonded to four equivalent Sb(1) and two equivalent Te(4) atoms to form TeSb4Te2 octahedra that share corners with two equivalent Te(3)Sb4Te2 octahedra, corners with four equivalent Te(2)Sb6 octahedra, edges with two equivalent Te(3)Sb4Te2 octahedra, edges with two equivalent Te(2)Sb6 octahedra, and edges with eight equivalent Te(1)Sb4Te2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Te(3)-Te(4) bond lengths are 3.12 Å. In the fourth Te site, Te(4) is bonded to two equivalent Te(3) and four equivalent Te(1) atoms to form TeTe6 octahedra that share corners with two equivalent Te(4)Te6 octahedra, corners with four equivalent Sb(2)Te6 octahedra, edges with two equivalent Sb(2)Te6 octahedra, edges with two equivalent Te(4)Te6 octahedra, and edges with eight equivalent Sb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°.