Materials Data on Hg3C2(N2Cl)2 by Materials Project

Abstract

Hg3C2(N2Cl)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three N3- and three Cl1- atoms. There are a spread of Hg–N bond distances ranging from 2.18–3.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Hg–N bond lengths. There are one shorter (2.72 Å) and one longer (2.99 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and three Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.94–3.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.26 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms.