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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on HgNCl by Materials Project

HgNCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four HgNCl ribbons oriented in the (1, 0, 0) direction. In two of the HgNCl ribbons, Hg2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.12 Å. N1- is bonded in a trigonal non-coplanar geometry to two equivalent Hg2+ and one Cl1- atom. The N–Cl bond length is 1.78 Å. Cl1- is bonded in a distorted single-bond geometry to one N1- atom. In two of the HgNCl ribbons, Hg2+ is bonded in a linear geometry to two equivalent N1- atoms. Both Hg–N bond lengths are 2.11 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Cl1- atom. The N–Cl bond length is 1.79 Å. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNCl by Materials Project

HgNCl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N1- and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing HgN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 21°. Both Hg–N bond lengths are 3.02 Å. There are two shorter (2.85 Å) and two longer (2.93 Å) Hg–Cl bond lengths. N1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one N1- atom. The N–N bond length is 1.12 Å. Cl1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNCl by Materials Project

HgNCl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent N1- and four equivalent Cl1- atoms. Both Hg–N bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.09 Å. N1- is bonded in a bent 120 degrees geometry to two equivalent Hg2+ and four equivalent Cl1- atoms. There are two shorter (3.05 Å) and two longer (3.14 Å) N–Cl bond lengths. Cl1- is bonded in a 8-coordinate geometry to four equivalent Hg2+ and four equivalent N1- atoms.

36 MATERIALS SCIENCE↗