Zn5TeSe4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form ZnTe2Se2 tetrahedra that share corners with four equivalent Zn(2)Se4 tetrahedra and corners with eight equivalent Zn(1)Te2Se2 tetrahedra. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Zn(2)Se4 tetrahedra, corners with four equivalent Zn(3)Se4 tetrahedra, and corners with four equivalent Zn(1)Te2Se2 tetrahedra. In the third Zn site, Zn(3) is bonded to four equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. Te(1) is bonded to four equivalent Zn(1) atoms to form TeZn4 tetrahedra that share corners with four equivalent Te(1)Zn4 tetrahedra and corners with eight equivalent Se(1)Zn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Te(1)Zn4 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(2) and two equivalent Zn(3) atoms to form corner-sharing SeZn4 tetrahedra.
Zn5TeSe4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Te(1) and two equivalent Se(1) atoms to form ZnTe2Se2 tetrahedra that share corners with four equivalent Zn(2)Se4 tetrahedra and corners with eight equivalent Zn(1)Te2Se2 tetrahedra. Both Zn(1)-Te(1) bond lengths are 2.63 Å. Both Zn(1)-Se(1) bond lengths are 2.50 Å. In the second Zn site, Zn(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Zn(2)Se4 tetrahedra, corners with four equivalent Zn(3)Se4 tetrahedra, and corners with four equivalent Zn(1)Te2Se2 tetrahedra. Both Zn(2)-Se(1) bond lengths are 2.50 Å. Both Zn(2)-Se(2) bond lengths are 2.50 Å. In the third Zn site, Zn(3) is bonded to four equivalent Se(2) atoms to form corner-sharing ZnSe4 tetrahedra. All Zn(3)-Se(2) bond lengths are 2.51 Å. Te(1) is bonded to four equivalent Zn(1) atoms to form TeZn4 tetrahedra that share corners with four equivalent Te(1)Zn4 tetrahedra and corners with eight equivalent Se(1)Zn4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form SeZn4 tetrahedra that share corners with four equivalent Te(1)Zn4 tetrahedra, corners with four equivalent Se(1)Zn4 tetrahedra, and corners with four equivalent Se(2)Zn4 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Zn(2) and two equivalent Zn(3) atoms to form corner-sharing SeZn4 tetrahedra.