Materials Data on HgH2C6(NCl2)2 by Materials Project

Abstract

C3NHgHCl4HC3N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 2-azonia-1,3-butadiyne molecules; four methyleneaziridine molecules; and four HgHCl4 ribbons oriented in the (1, 0, 0) direction. In each HgHCl4 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.37–3.34 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.