Materials Data on Hg3(NCl3)2 by Materials Project

Abstract

Hg3(NCl3)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.21 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N and two equivalent Cl1- atoms. Both Hg–N bond lengths are 2.15 Å. Both Hg–Cl bond lengths are 3.19 Å. N is bonded in a single-bond geometry to one Hg2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a see-saw-like geometry to four Hg2+ atoms.