Cu2ZnSnSeS3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CuSeS3 tetrahedra that share corners with four equivalent Cu(2)SeS3 tetrahedra, corners with four equivalent Zn(1)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. In the second Cu site, Cu(2) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CuSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Zn(1)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. Zn(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form ZnSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Cu(2)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. Sn(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form SnSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Cu(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)SeS3 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(1)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(1)ZnCu2Sn tetrahedra, and corners with four equivalent S(2)ZnCu2Sn tetrahedra.
Cu2ZnSnSeS3 is Clathrate-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CuSeS3 tetrahedra that share corners with four equivalent Cu(2)SeS3 tetrahedra, corners with four equivalent Zn(1)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. The Cu(1)-Se(1) bond length is 2.43 Å. The Cu(1)-S(1) bond length is 2.31 Å. The Cu(1)-S(2) bond length is 2.32 Å. The Cu(1)-S(3) bond length is 2.33 Å. In the second Cu site, Cu(2) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form CuSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Zn(1)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. The Cu(2)-Se(1) bond length is 2.42 Å. The Cu(2)-S(1) bond length is 2.31 Å. The Cu(2)-S(2) bond length is 2.32 Å. The Cu(2)-S(3) bond length is 2.31 Å. Zn(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form ZnSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Cu(2)SeS3 tetrahedra, and corners with four equivalent Sn(1)SeS3 tetrahedra. The Zn(1)-Se(1) bond length is 2.48 Å. The Zn(1)-S(1) bond length is 2.37 Å. The Zn(1)-S(2) bond length is 2.36 Å. The Zn(1)-S(3) bond length is 2.37 Å. Sn(1) is bonded to one Se(1), one S(1), one S(2), and one S(3) atom to form SnSeS3 tetrahedra that share corners with four equivalent Cu(1)SeS3 tetrahedra, corners with four equivalent Cu(2)SeS3 tetrahedra, and corners with four equivalent Zn(1)SeS3 tetrahedra. The Sn(1)-Se(1) bond length is 2.59 Å. The Sn(1)-S(1) bond length is 2.48 Å. The Sn(1)-S(2) bond length is 2.49 Å. The Sn(1)-S(3) bond length is 2.48 Å. Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(2)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(1)ZnCu2Sn tetrahedra, and corners with four equivalent S(3)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with four equivalent Se(1)ZnCu2Sn tetrahedra, corners with four equivalent S(1)ZnCu2Sn tetrahedra, and corners with four equivalent S(2)ZnCu2Sn tetrahedra.