Materials Data on HgHC3NCl3 by Materials Project

Abstract

HgCCl3HC2N crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight aziridine molecules and two HgCCl3 ribbons oriented in the (1, 0, 1) direction. In each HgCCl3 ribbon, there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.56–3.30 Å. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Hg–Cl bond lengths. C+1.33+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one C+1.33+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms.