Materials Data on Hg2C3I5N by Materials Project

Abstract

(HgI2)2C3NI crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four C3NI clusters and four HgI2 ribbons oriented in the (0, 0, 1) direction. In each C3NI cluster, there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one C+1.33+ and one I1- atom. The C–I bond length is 1.97 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. I1- is bonded in a single-bond geometry to one C+1.33+ atom. In each HgI2 ribbon, Hg2+ is bonded in a distorted T-shaped geometry to three I1- atoms. There are a spread of Hg–I bond distances ranging from 2.64–3.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.