Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(1) and one S(1) atom to form ZnSe3S tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. In the second Zn site, Zn(2) is bonded to one Se(1) and three equivalent S(1) atoms to form ZnSeS3 tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. Se(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra.
Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent Se(1) and one S(1) atom to form ZnSe3S tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. All Zn(1)-Se(1) bond lengths are 2.42 Å. The Zn(1)-S(1) bond length is 2.33 Å. In the second Zn site, Zn(2) is bonded to one Se(1) and three equivalent S(1) atoms to form ZnSeS3 tetrahedra that share corners with six equivalent Zn(1)Se3S tetrahedra and corners with six equivalent Zn(2)SeS3 tetrahedra. The Zn(2)-Se(1) bond length is 2.45 Å. All Zn(2)-S(1) bond lengths are 2.37 Å. Se(1) is bonded to one Zn(2) and three equivalent Zn(1) atoms to form SeZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra. S(1) is bonded to one Zn(1) and three equivalent Zn(2) atoms to form SZn4 tetrahedra that share corners with six equivalent Se(1)Zn4 tetrahedra and corners with six equivalent S(1)Zn4 tetrahedra.