Cu4HgZnSn2S8 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Zn(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to one Cu(1), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra.
Cu4HgZnSn2S8 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Both Cu(1)-S(2) bond lengths are 2.29 Å. Both Cu(1)-S(4) bond lengths are 2.31 Å. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Both Cu(2)-S(1) bond lengths are 2.34 Å. Both Cu(2)-S(3) bond lengths are 2.32 Å. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. The Cu(3)-S(1) bond length is 2.34 Å. The Cu(3)-S(2) bond length is 2.31 Å. The Cu(3)-S(3) bond length is 2.31 Å. The Cu(3)-S(4) bond length is 2.35 Å. Hg(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form HgS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Both Hg(1)-S(2) bond lengths are 2.57 Å. Both Hg(1)-S(3) bond lengths are 2.57 Å. Zn(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(3)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Both Zn(1)-S(1) bond lengths are 2.40 Å. Both Zn(1)-S(4) bond lengths are 2.39 Å. Sn(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form SnS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, corners with two equivalent Hg(1)S4 tetrahedra, corners with two equivalent Zn(1)S4 tetrahedra, and corners with four equivalent Cu(3)S4 tetrahedra. The Sn(1)-S(1) bond length is 2.50 Å. The Sn(1)-S(2) bond length is 2.46 Å. The Sn(1)-S(3) bond length is 2.47 Å. The Sn(1)-S(4) bond length is 2.49 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cu(2), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the second S site, S(2) is bonded to one Cu(1), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(2)Cu2SnHg tetrahedra, corners with two equivalent S(1)ZnCu2Sn tetrahedra, corners with four equivalent S(3)Cu2SnHg tetrahedra, and corners with four equivalent S(4)ZnCu2Sn tetrahedra. In the third S site, S(3) is bonded to one Cu(2), one Cu(3), one Hg(1), and one Sn(1) atom to form SCu2SnHg tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra. In the fourth S site, S(4) is bonded to one Cu(1), one Cu(3), one Zn(1), and one Sn(1) atom to form SZnCu2Sn tetrahedra that share corners with two equivalent S(3)Cu2SnHg tetrahedra, corners with two equivalent S(4)ZnCu2Sn tetrahedra, corners with four equivalent S(2)Cu2SnHg tetrahedra, and corners with four equivalent S(1)ZnCu2Sn tetrahedra.