Materials Data on Hg2C3I7N9 by Materials Project

Abstract

Hg2CN3I7(CN3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight cyanodiazene molecules and four Hg2CN3I7 clusters. In each Hg2CN3I7 cluster, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.75–3.27 Å. C4+ is bonded in a distorted T-shaped geometry to three N1- atoms. There is two shorter (1.30 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 3.78 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one N1- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ atom.