Materials Data on HgCSN3Cl2 by Materials Project
HgCN3SCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN3SCl2 ribbons oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 5-coordinate geometry to one N+0.33-, one S2-, and three Cl1- atoms. The Hg–N bond length is 3.15 Å. The Hg–S bond length is 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.39–3.43 Å. C4+ is bonded in a distorted linear geometry to one N+0.33- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Hg1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 2-coordinate geometry to one Hg1+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg1+ atoms.