Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one O(1), one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one S(1), one I(2), one I(3), two equivalent I(1), and two equivalent I(4) atoms. Hg(1) is bonded in a distorted trigonal pyramidal geometry to one I(1), one I(2), one I(3), and one I(4) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(2) and one S(1) atom. In the second C site, C(2) is bonded in a single-bond geometry to one C(1) atom. S(1) is bonded in a distorted single-bond geometry to one Cs(2), one C(1), and one O(1) atom. O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and one S(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded to one Cs(1), two equivalent Cs(2), and one Hg(1) atom to form distorted edge-sharing ICs3Hg tetrahedra. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(2), two equivalent Cs(1), and one Hg(1) atom. In the third I site, I(3) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), and one Hg(1) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom.
Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted single-bond geometry to one O(1), one I(1), one I(4), two equivalent I(2), and two equivalent I(3) atoms. The Cs(1)-O(1) bond length is 3.00 Å. The Cs(1)-I(1) bond length is 4.05 Å. The Cs(1)-I(4) bond length is 3.91 Å. There is one shorter (3.97 Å) and one longer (4.19 Å) Cs(1)-I(2) bond length. There is one shorter (3.90 Å) and one longer (4.10 Å) Cs(1)-I(3) bond length. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one S(1), one I(2), one I(3), two equivalent I(1), and two equivalent I(4) atoms. The Cs(2)-S(1) bond length is 4.08 Å. The Cs(2)-I(2) bond length is 3.90 Å. The Cs(2)-I(3) bond length is 4.49 Å. There is one shorter (3.92 Å) and one longer (3.94 Å) Cs(2)-I(1) bond length. There is one shorter (3.86 Å) and one longer (3.94 Å) Cs(2)-I(4) bond length. Hg(1) is bonded in a distorted trigonal pyramidal geometry to one I(1), one I(2), one I(3), and one I(4) atom. The Hg(1)-I(1) bond length is 2.84 Å. The Hg(1)-I(2) bond length is 3.16 Å. The Hg(1)-I(3) bond length is 2.79 Å. The Hg(1)-I(4) bond length is 2.82 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one C(2) and one S(1) atom. The C(1)-C(2) bond length is 1.28 Å. The C(1)-S(1) bond length is 1.63 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1) atom. S(1) is bonded in a distorted single-bond geometry to one Cs(2), one C(1), and one O(1) atom. The S(1)-O(1) bond length is 1.48 Å. O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and one S(1) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded to one Cs(1), two equivalent Cs(2), and one Hg(1) atom to form distorted edge-sharing ICs3Hg tetrahedra. In the second I site, I(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(2), two equivalent Cs(1), and one Hg(1) atom. In the third I site, I(3) is bonded in a 4-coordinate geometry to one Cs(2), two equivalent Cs(1), and one Hg(1) atom. In the fourth I site, I(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Cs(2), and one Hg(1) atom.