Cd4Te3Se is Enargite-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(3) and one Se(1) atom to form CdTe3Se tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeSe3 tetrahedra, and corners with six equivalent Cd(1)Te3Se 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 three equivalent Cd(1)Te3Se tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(2)TeSe3 tetrahedra. In the third Cd site, Cd(3) is bonded to one Te(2) and three equivalent Te(1) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeSe3 tetrahedra, and corners with six equivalent Cd(3)Te4 tetrahedra. In the fourth Cd site, Cd(4) is bonded to one Te(3) and three equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(1)Te3Se tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(4)Te4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent Se(1)Cd4 tetrahedra, and corners with six equivalent Te(1)Cd4 tetrahedra. In the second Te site, Te(2) is bonded to one Cd(3) and three equivalent Cd(4) atoms to form corner-sharing TeCd4 tetrahedra. In the third Te site, Te(3) is bonded to one Cd(4) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent Se(1)Cd4 tetrahedra, and corners with six equivalent Te(3)Cd4 tetrahedra. Se(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SeCd4 tetrahedra that share corners with three equivalent Te(1)Cd4 tetrahedra, corners with three equivalent Te(3)Cd4 tetrahedra, and corners with six equivalent Se(1)Cd4 tetrahedra.
Cd4Te3Se is Enargite-like structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Te(3) and one Se(1) atom to form CdTe3Se tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeSe3 tetrahedra, and corners with six equivalent Cd(1)Te3Se tetrahedra. All Cd(1)-Te(3) bond lengths are 2.85 Å. The Cd(1)-Se(1) bond length is 2.70 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 three equivalent Cd(1)Te3Se tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(2)TeSe3 tetrahedra. The Cd(2)-Te(1) bond length is 2.87 Å. All Cd(2)-Se(1) bond lengths are 2.77 Å. In the third Cd site, Cd(3) is bonded to one Te(2) and three equivalent Te(1) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(4)Te4 tetrahedra, corners with three equivalent Cd(2)TeSe3 tetrahedra, and corners with six equivalent Cd(3)Te4 tetrahedra. The Cd(3)-Te(2) bond length is 2.86 Å. All Cd(3)-Te(1) bond lengths are 2.85 Å. In the fourth Cd site, Cd(4) is bonded to one Te(3) and three equivalent Te(2) atoms to form CdTe4 tetrahedra that share corners with three equivalent Cd(1)Te3Se tetrahedra, corners with three equivalent Cd(3)Te4 tetrahedra, and corners with six equivalent Cd(4)Te4 tetrahedra. The Cd(4)-Te(3) bond length is 2.86 Å. All Cd(4)-Te(2) bond lengths are 2.85 Å. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(2) and three equivalent Cd(3) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent Se(1)Cd4 tetrahedra, and corners with six equivalent Te(1)Cd4 tetrahedra. In the second Te site, Te(2) is bonded to one Cd(3) and three equivalent Cd(4) atoms to form corner-sharing TeCd4 tetrahedra. In the third Te site, Te(3) is bonded to one Cd(4) and three equivalent Cd(1) atoms to form TeCd4 tetrahedra that share corners with three equivalent Te(2)Cd4 tetrahedra, corners with three equivalent Se(1)Cd4 tetrahedra, and corners with six equivalent Te(3)Cd4 tetrahedra. Se(1) is bonded to one Cd(1) and three equivalent Cd(2) atoms to form SeCd4 tetrahedra that share corners with three equivalent Te(1)Cd4 tetrahedra, corners with three equivalent Te(3)Cd4 tetrahedra, and corners with six equivalent Se(1)Cd4 tetrahedra.