CuHgSBr crystallizes in the orthorhombic Pbam space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to two equivalent S(1) and one Br(1) atom. In the second Cu site, Cu(2) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form corner-sharing CuS2Br2 tetrahedra. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(1) and one S(2) atom. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(2), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cu(2) atom.
CuHgSBr crystallizes in the orthorhombic Pbam space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to two equivalent S(1) and one Br(1) atom. Both Cu(1)-S(1) bond lengths are 2.25 Å. The Cu(1)-Br(1) bond length is 2.43 Å. In the second Cu site, Cu(2) is bonded to two equivalent S(2), one Br(1), and one Br(2) atom to form corner-sharing CuS2Br2 tetrahedra. Both Cu(2)-S(2) bond lengths are 2.27 Å. The Cu(2)-Br(1) bond length is 2.49 Å. The Cu(2)-Br(2) bond length is 2.69 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one S(1) and one S(2) atom. The Hg(1)-S(1) bond length is 2.45 Å. The Hg(1)-S(2) bond length is 2.44 Å. In the second Hg site, Hg(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), and two equivalent Br(1) atoms. The Hg(2)-S(1) bond length is 2.45 Å. The Hg(2)-S(2) bond length is 2.44 Å. Both Hg(2)-Br(1) bond lengths are 3.15 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 tetrahedra. In the second S site, S(2) is bonded to two equivalent Cu(2), one Hg(1), and one Hg(2) atom to form corner-sharing SCu2Hg2 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), and two equivalent Hg(2) atoms. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cu(2) atom.