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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3C2(N2Cl)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2CNCl5 by Materials Project

Hg2Cl5CN crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one Hg2Cl5 framework. In the Hg2Cl5 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.33–3.36 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4NCl3 by Materials Project

HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4NCl3 by Materials Project

C(HgCl2)2C2NC4NClCCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two methane molecules; two C4NCl clusters; and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In each C4NCl cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.31 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.25 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.31 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.45 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC6(N4Cl)3 by Materials Project

HgC3(N2Cl)3(CN2)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two melamine(1+) molecules and two HgC3(N2Cl)3 clusters. In each HgC3(N2Cl)3 cluster, Hg1+ is bonded in a 4-coordinate geometry to one N+1.83- and three Cl1- atoms. The Hg–N bond length is 3.06 Å. There are a spread of Hg–Cl bond distances ranging from 2.37–2.47 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.83- atoms. All C–N bond lengths are 1.36 Å. There are six inequivalent N+1.83- sites. In the first N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.83- site, N+1.83- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and two C4+ atoms. In the third N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.83- site, N+1.83- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.83- site, N+1.83- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ atom.

36 MATERIALS SCIENCE↗