Materials Data on Hg2C(NCl)2 by Materials Project
Hg2C(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted HgCl6 octahedra that share corners with four equivalent HgCl6 octahedra and edges with four equivalent HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.38–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two N3- and one Cl1- atom. There are one shorter (2.09 Å) and one longer (2.13 Å) Hg–N bond lengths. The Hg–Cl bond length is 2.99 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form distorted HgN2Cl4 octahedra that share corners with four equivalent HgN2Cl4 octahedra and edges with four equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Hg–N bond lengths are 2.12 Å. There are two shorter (3.01 Å) and two longer (3.22 Å) Hg–Cl bond lengths. 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 two 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 bent 120 degrees geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Hg2+ atoms to form a mixture of distorted corner and edge-sharing ClHg5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.