CdZn4Se5 is Enargite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one Se(1) and three equivalent Se(5) atoms to form CdSe4 tetrahedra that share corners with three equivalent Zn(1)Se4 tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. In the third Zn site, Zn(3) is bonded to one Se(4) and three equivalent Se(3) atoms to form corner-sharing ZnSe4 tetrahedra. In the fourth Zn site, Zn(4) is bonded to one Se(5) and three equivalent Se(4) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(4)Se4 tetrahedra. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cd(1) and three equivalent Zn(1) atoms to form SeZn3Cd tetrahedra that share corners with three equivalent Se(2)Zn4 tetrahedra, corners with three equivalent Se(5)ZnCd3 tetrahedra, and corners with six equivalent Se(1)Zn3Cd tetrahedra. In the second Se site, Se(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(1)Zn3Cd tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(2) and three equivalent Zn(3) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(3) and three equivalent Zn(4) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(3)Zn4 tetrahedra, corners with three equivalent Se(5)ZnCd3 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to three equivalent Cd(1) and one Zn(4) atom to form SeZnCd3 tetrahedra that share corners with three equivalent Se(1)Zn3Cd tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent Se(5)ZnCd3 tetrahedra.
CdZn4Se5 is Enargite-like structured and crystallizes in the trigonal R3m space group. Cd(1) is bonded to one Se(1) and three equivalent Se(5) atoms to form CdSe4 tetrahedra that share corners with three equivalent Zn(1)Se4 tetrahedra, corners with three equivalent Zn(4)Se4 tetrahedra, and corners with six equivalent Cd(1)Se4 tetrahedra. The Cd(1)-Se(1) bond length is 2.67 Å. All Cd(1)-Se(5) bond lengths are 2.63 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Zn(2)Se4 tetrahedra, and corners with six equivalent Zn(1)Se4 tetrahedra. The Zn(1)-Se(2) bond length is 2.49 Å. All Zn(1)-Se(1) bond lengths are 2.51 Å. In the second Zn site, Zn(2) is bonded to one Se(3) and three equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. The Zn(2)-Se(3) bond length is 2.50 Å. All Zn(2)-Se(2) bond lengths are 2.51 Å. In the third Zn site, Zn(3) is bonded to one Se(4) and three equivalent Se(3) atoms to form corner-sharing ZnSe4 tetrahedra. The Zn(3)-Se(4) bond length is 2.49 Å. All Zn(3)-Se(3) bond lengths are 2.52 Å. In the fourth Zn site, Zn(4) is bonded to one Se(5) and three equivalent Se(4) atoms to form ZnSe4 tetrahedra that share corners with three equivalent Cd(1)Se4 tetrahedra, corners with three equivalent Zn(3)Se4 tetrahedra, and corners with six equivalent Zn(4)Se4 tetrahedra. The Zn(4)-Se(5) bond length is 2.48 Å. All Zn(4)-Se(4) bond lengths are 2.51 Å. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cd(1) and three equivalent Zn(1) atoms to form SeZn3Cd tetrahedra that share corners with three equivalent Se(2)Zn4 tetrahedra, corners with three equivalent Se(5)ZnCd3 tetrahedra, and corners with six equivalent Se(1)Zn3Cd tetrahedra. In the second Se site, Se(2) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(1)Zn3Cd tetrahedra, corners with three equivalent Se(3)Zn4 tetrahedra, and corners with six equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to one Zn(2) and three equivalent Zn(3) atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se site, Se(4) is bonded to one Zn(3) and three equivalent Zn(4) atoms to form SeZn4 tetrahedra that share corners with three equivalent Se(3)Zn4 tetrahedra, corners with three equivalent Se(5)ZnCd3 tetrahedra, and corners with six equivalent Se(4)Zn4 tetrahedra. In the fifth Se site, Se(5) is bonded to three equivalent Cd(1) and one Zn(4) atom to form SeZnCd3 tetrahedra that share corners with three equivalent Se(1)Zn3Cd tetrahedra, corners with three equivalent Se(4)Zn4 tetrahedra, and corners with six equivalent Se(5)ZnCd3 tetrahedra.