Mn3CdTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form MnTe6 octahedra that share corners with six equivalent Mn(1)Te6 octahedra, edges with four equivalent Mn(1)Te6 octahedra, edges with four equivalent Mn(2)Te6 octahedra, and edges with four equivalent Cd(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Mn site, Mn(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form MnTe6 octahedra that share corners with two equivalent Cd(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra, edges with four equivalent Mn(2)Te6 octahedra, and edges with eight equivalent Mn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Cd(1) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form CdTe6 octahedra that share corners with two equivalent Mn(2)Te6 octahedra, corners with four equivalent Cd(1)Te6 octahedra, edges with four equivalent Cd(1)Te6 octahedra, and edges with eight equivalent Mn(1)Te6 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 Mn(2), four equivalent Mn(1), and one Cd(1) atom to form TeMn5Cd octahedra that share corners with six equivalent Te(1)Mn5Cd octahedra, edges with four equivalent Te(3)Mn2Cd4 octahedra, edges with four equivalent Te(1)Mn5Cd octahedra, and edges with four equivalent Te(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Te site, Te(2) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Te(3)Mn2Cd4 octahedra, corners with four equivalent Te(2)Mn6 octahedra, edges with four equivalent Te(2)Mn6 octahedra, and edges with eight equivalent Te(1)Mn5Cd octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to two equivalent Mn(1) and four equivalent Cd(1) atoms to form TeMn2Cd4 octahedra that share corners with two equivalent Te(2)Mn6 octahedra, corners with four equivalent Te(3)Mn2Cd4 octahedra, edges with four equivalent Te(3)Mn2Cd4 octahedra, and edges with eight equivalent Te(1)Mn5Cd octahedra. The corner-sharing octahedra are not tilted.
Mn3CdTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form MnTe6 octahedra that share corners with six equivalent Mn(1)Te6 octahedra, edges with four equivalent Mn(1)Te6 octahedra, edges with four equivalent Mn(2)Te6 octahedra, and edges with four equivalent Cd(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mn(1)-Te(2) bond length is 2.97 Å. The Mn(1)-Te(3) bond length is 2.99 Å. All Mn(1)-Te(1) bond lengths are 2.95 Å. In the second Mn site, Mn(2) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form MnTe6 octahedra that share corners with two equivalent Cd(1)Te6 octahedra, corners with four equivalent Mn(2)Te6 octahedra, edges with four equivalent Mn(2)Te6 octahedra, and edges with eight equivalent Mn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Mn(2)-Te(1) bond lengths are 2.86 Å. All Mn(2)-Te(2) bond lengths are 2.95 Å. Cd(1) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form CdTe6 octahedra that share corners with two equivalent Mn(2)Te6 octahedra, corners with four equivalent Cd(1)Te6 octahedra, edges with four equivalent Cd(1)Te6 octahedra, and edges with eight equivalent Mn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Both Cd(1)-Te(1) bond lengths are 3.10 Å. All Cd(1)-Te(3) bond lengths are 2.95 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Mn(2), four equivalent Mn(1), and one Cd(1) atom to form TeMn5Cd octahedra that share corners with six equivalent Te(1)Mn5Cd octahedra, edges with four equivalent Te(3)Mn2Cd4 octahedra, edges with four equivalent Te(1)Mn5Cd octahedra, and edges with four equivalent Te(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Te site, Te(2) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form TeMn6 octahedra that share corners with two equivalent Te(3)Mn2Cd4 octahedra, corners with four equivalent Te(2)Mn6 octahedra, edges with four equivalent Te(2)Mn6 octahedra, and edges with eight equivalent Te(1)Mn5Cd octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to two equivalent Mn(1) and four equivalent Cd(1) atoms to form TeMn2Cd4 octahedra that share corners with two equivalent Te(2)Mn6 octahedra, corners with four equivalent Te(3)Mn2Cd4 octahedra, edges with four equivalent Te(3)Mn2Cd4 octahedra, and edges with eight equivalent Te(1)Mn5Cd octahedra. The corner-sharing octahedra are not tilted.