HgTlInS3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. In(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing InS6 octahedra. There are three inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Hg(2), one Tl(1), and one In(1) atom. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Hg(1), one Tl(1), and two equivalent In(1) atoms. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1) and three equivalent In(1) atoms.
HgTlInS3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. Both Hg(1)-S(1) bond lengths are 2.40 Å. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. Both Hg(2)-S(3) bond lengths are 2.39 Å. Tl(1) is bonded in a 3-coordinate geometry to one S(1), one S(2), and one S(3) atom. The Tl(1)-S(1) bond length is 3.19 Å. The Tl(1)-S(2) bond length is 3.07 Å. The Tl(1)-S(3) bond length is 3.18 Å. In(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form edge-sharing InS6 octahedra. The In(1)-S(3) bond length is 2.62 Å. There is one shorter (2.75 Å) and one longer (2.76 Å) In(1)-S(1) bond length. There are a spread of In(1)-S(2) bond distances ranging from 2.65-2.68 Å. There are three inequivalent S sites. In the first S site, S(3) is bonded in a distorted water-like geometry to one Hg(2), one Tl(1), and one In(1) atom. In the second S site, S(1) is bonded in a 4-coordinate geometry to one Hg(1), one Tl(1), and two equivalent In(1) atoms. In the third S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1) and three equivalent In(1) atoms.