CdZn4Se5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to four equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with eight equivalent Zn(1)Se4 tetrahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Zn(2)Se4 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(3)Zn2Cd2 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Cd(1) and two equivalent Zn(1) atoms to form SeZn2Cd2 tetrahedra that share corners with four equivalent Se(2)Zn4 tetrahedra and corners with eight equivalent Se(3)Zn2Cd2 tetrahedra.
CdZn4Se5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. Cd(1) is bonded to four equivalent Se(3) atoms to form CdSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra and corners with eight equivalent Zn(1)Se4 tetrahedra. All Cd(1)-Se(3) bond lengths are 2.65 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cd(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Zn(2)Se4 tetrahedra. Both Zn(1)-Se(2) bond lengths are 2.49 Å. Both Zn(1)-Se(3) bond lengths are 2.49 Å. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. Both Zn(2)-Se(1) bond lengths are 2.51 Å. Both Zn(2)-Se(2) bond lengths are 2.50 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Zn(2) atoms to form corner-sharing SeZn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Se(3)Zn2Cd2 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the third Se site, Se(3) is bonded to two equivalent Cd(1) and two equivalent Zn(1) atoms to form SeZn2Cd2 tetrahedra that share corners with four equivalent Se(2)Zn4 tetrahedra and corners with eight equivalent Se(3)Zn2Cd2 tetrahedra.