Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Te(1), and four equivalent Te(2) atoms to form CdTe5As octahedra that share  a cornercorner with one Cd(2)Te6 octahedra, corners with five equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(2)Te6 octahedra, and edges with four equivalent In(1)Te2As4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Cd site, Cd(2) is bonded to one Te(2) and five equivalent Te(1) atoms to form CdTe6 octahedra that share  a cornercorner with one Cd(1)Te5As octahedra,  a cornercorner with one In(1)Te2As4 octahedra, corners with four equivalent Cd(2)Te6 octahedra, edges with four equivalent Cd(1)Te5As octahedra, and edges with eight equivalent Cd(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In(1) is bonded to four equivalent As(1) and two equivalent Te(2) atoms to form InTe2As4 octahedra that share corners with two equivalent Cd(2)Te6 octahedra, corners with four equivalent In(1)Te2As4 octahedra, edges with four equivalent In(1)Te2As4 octahedra, and edges with eight equivalent Cd(1)Te5As octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to two equivalent Cd(1) and four equivalent In(1) atoms to form AsCd2In4 octahedra that share corners with two equivalent Te(1)Cd6 octahedra, corners with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent As(1)Cd2In4 octahedra, and edges with eight equivalent Te(2)Cd5In octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(1) and five equivalent Cd(2) atoms to form TeCd6 octahedra that share  a cornercorner with one As(1)Cd2In4 octahedra,  a cornercorner with one Te(2)Cd5In octahedra, corners with four equivalent Te(1)Cd6 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with eight equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Te(1), and four equivalent Te(2) atoms to form CdTe5As octahedra that share  a cornercorner with one Cd(2)Te6 octahedra, corners with five equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(2)Te6 octahedra, and edges with four equivalent In(1)Te2As4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Cd(1)-As(1) bond length is 2.82 Å. The Cd(1)-Te(1) bond length is 3.23 Å. All Cd(1)-Te(2) bond lengths are 3.04 Å. In the second Cd site, Cd(2) is bonded to one Te(2) and five equivalent Te(1) atoms to form CdTe6 octahedra that share  a cornercorner with one Cd(1)Te5As octahedra,  a cornercorner with one In(1)Te2As4 octahedra, corners with four equivalent Cd(2)Te6 octahedra, edges with four equivalent Cd(1)Te5As octahedra, and edges with eight equivalent Cd(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Cd(2)-Te(2) bond length is 3.05 Å. There is one shorter (3.02 Å) and four longer (3.03 Å) Cd(2)-Te(1) bond lengths. In(1) is bonded to four equivalent As(1) and two equivalent Te(2) atoms to form InTe2As4 octahedra that share corners with two equivalent Cd(2)Te6 octahedra, corners with four equivalent In(1)Te2As4 octahedra, edges with four equivalent In(1)Te2As4 octahedra, and edges with eight equivalent Cd(1)Te5As octahedra. The corner-sharing octahedra are not tilted. All In(1)-As(1) bond lengths are 3.03 Å. Both In(1)-Te(2) bond lengths are 3.06 Å. As(1) is bonded to two equivalent Cd(1) and four equivalent In(1) atoms to form AsCd2In4 octahedra that share corners with two equivalent Te(1)Cd6 octahedra, corners with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent As(1)Cd2In4 octahedra, and edges with eight equivalent Te(2)Cd5In octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(1) and five equivalent Cd(2) atoms to form TeCd6 octahedra that share  a cornercorner with one As(1)Cd2In4 octahedra,  a cornercorner with one Te(2)Cd5In octahedra, corners with four equivalent Te(1)Cd6 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with eight equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Te(2)-Cd(2) bond length is 3.05 Å. All Te(2)-Cd(1) bond lengths are 3.04 Å. In the third Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. The Te(2)-In(1) bond length is 3.06 Å.