Materials Data on HgC6(N4Cl)3 by Materials Project

Abstract

HgC3(N2Cl)3(CN2)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two melamine(1+) molecules and two HgC3(N2Cl)3 clusters. In each HgC3(N2Cl)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to one N+1.83- and three Cl1- atoms. The Hg–N bond length is 3.06 Å. There are a spread of Hg–Cl bond distances ranging from 2.37–2.47 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. There are six inequivalent N+1.83- sites. In the first N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.83- site, N+1.83- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and two C4+ atoms. In the third N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. There are three 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 single-bond geometry to one Hg1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom.