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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgCSNCl by Materials Project

HgCNSCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N3-, one S2-, and three equivalent Cl1- atoms to form distorted edge-sharing HgSN2Cl3 octahedra. Both Hg–N bond lengths are 2.84 Å. The Hg–S bond length is 2.42 Å. There are one shorter (2.39 Å) and two longer (3.22 Å) Hg–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. S2- is bonded in a distorted T-shaped geometry to one Hg2+, one C4+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗