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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Hg(NCl)2 by Materials Project

HgCl2N2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four ammonia molecules and two HgCl2 ribbons oriented in the (0, 0, 1) direction. In each HgCl2 ribbon, Hg2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Hg–Cl bond lengths are 2.61 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNCl3 by Materials Project

(HgCl3)2N2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ammonia molecule and one HgCl3 sheet oriented in the (0, 0, 1) direction. In the HgCl3 sheet, Hg2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.35 Å) and four longer (2.92 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(NCl3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗