Materials Data on HgH4C2(N2Cl)2 by Materials Project

Abstract

HgC2H4(N2Cl)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgC2H4(N2Cl)2 sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded to two N3- and four Cl1- atoms to form distorted edge-sharing HgN2Cl4 octahedra. There are one shorter (2.92 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.36–3.13 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.