Materials Data on HgC4N6(ClO2)2 by Materials Project

Abstract

HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.