Cd2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(1) and one Se(1) atom to form CdTe3Se tetrahedra that share corners with six equivalent Cd(1)Te3Se tetrahedra and corners with six equivalent Cd(2)TeSe3 tetrahedra. In the second Cd site, Cd(2) is bonded to one Te(1) and three equivalent Se(1) atoms to form CdTeSe3 tetrahedra that share corners with six equivalent Cd(1)Te3Se tetrahedra and corners with six equivalent Cd(2)TeSe3 tetrahedra. Te(1) is bonded to one Cd(2) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with six equivalent Te(1)Cd4 tetrahedra and corners with six equivalent Se(1)Cd4 tetrahedra. Se(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SeCd4 tetrahedra that share corners with six equivalent Te(1)Cd4 tetrahedra and corners with six equivalent Se(1)Cd4 tetrahedra.
Cd2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(1) and one Se(1) atom to form CdTe3Se tetrahedra that share corners with six equivalent Cd(1)Te3Se tetrahedra and corners with six equivalent Cd(2)TeSe3 tetrahedra. All Cd(1)-Te(1) bond lengths are 2.80 Å. The Cd(1)-Se(1) bond length is 2.66 Å. In the second Cd site, Cd(2) is bonded to one Te(1) and three equivalent Se(1) atoms to form CdTeSe3 tetrahedra that share corners with six equivalent Cd(1)Te3Se tetrahedra and corners with six equivalent Cd(2)TeSe3 tetrahedra. The Cd(2)-Te(1) bond length is 2.84 Å. All Cd(2)-Se(1) bond lengths are 2.71 Å. Te(1) is bonded to one Cd(2) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with six equivalent Te(1)Cd4 tetrahedra and corners with six equivalent Se(1)Cd4 tetrahedra. Se(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SeCd4 tetrahedra that share corners with six equivalent Te(1)Cd4 tetrahedra and corners with six equivalent Se(1)Cd4 tetrahedra.