Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. Zn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Sn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. Sn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Zn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra.
Cu2ZnSn(Se0.75S0.25)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. Cu(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form CuSe3S tetrahedra that share corners with four equivalent Cu(1)Se3S tetrahedra, corners with four equivalent Zn(1)Se3S tetrahedra, and corners with four equivalent Sn(1)Se3S tetrahedra. The Cu(1)-Se(1) bond length is 2.43 Å. Both Cu(1)-Se(2) bond lengths are 2.42 Å. The Cu(1)-S(1) bond length is 2.33 Å. Zn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form ZnSe3S tetrahedra that share corners with four equivalent Sn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. The Zn(1)-Se(1) bond length is 2.50 Å. Both Zn(1)-Se(2) bond lengths are 2.49 Å. The Zn(1)-S(1) bond length is 2.39 Å. Sn(1) is bonded to one Se(1), two equivalent Se(2), and one S(1) atom to form SnSe3S tetrahedra that share corners with four equivalent Zn(1)Se3S tetrahedra and corners with eight equivalent Cu(1)Se3S tetrahedra. The Sn(1)-Se(1) bond length is 2.61 Å. Both Sn(1)-Se(2) bond lengths are 2.61 Å. The Sn(1)-S(1) bond length is 2.50 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent Se(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. S(1) is bonded to two equivalent Cu(1), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra and corners with eight equivalent Se(2)ZnCu2Sn tetrahedra.