Materials Data on HgC4NCl3 by Materials Project

Abstract

C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.32–3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.31–3.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.