Materials Data on HgH3CN3 by Materials Project

Abstract

HgCN3H3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgCN3H3 clusters. Hg2+ is bonded in a linear geometry to one C4+ and one N3- atom. The Hg–C bond length is 2.09 Å. The Hg–N bond length is 2.14 Å. C4+ is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one N3- atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom.