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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg2H10C3NCl5 by Materials Project

Hg2Cl5C3H7NH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two trimethylazanium molecules and one Hg2Cl5 sheet oriented in the (0, 1, 0) direction. In the Hg2Cl5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.41–3.23 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 distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH2C6(NCl2)2 by Materials Project

C3NHgHCl4HC3N crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 2-azonia-1,3-butadiyne molecules; four methyleneaziridine molecules; and four HgHCl4 ribbons oriented in the (1, 0, 0) direction. In each HgHCl4 ribbon, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.37–3.34 Å. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Hg2+ and one H1+ 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 single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH4C4(NCl2)2 by Materials Project

HgCl2(HC2N)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight hydrochloric acid molecules, and four mercuric chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH16C6(N2Cl)2 by Materials Project

HgC2(NCl)2(CH3)2(CH3NH2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules, eight methylammonium molecules, and four HgC2(NCl)2 clusters. In each HgC2(NCl)2 cluster, Hg2+ is bonded in a 4-coordinate geometry to two equivalent C+0.67- and two equivalent Cl1- atoms. Both Hg–C bond lengths are 2.06 Å. Both Hg–Cl bond lengths are 2.95 Å. C+0.67- is bonded in a distorted linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.67- atom. Cl1- is bonded in a 2-coordinate geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH2C6(NCl2)2 by Materials Project

HgCl2(HC2N)2(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight chloromethane molecules, and four mercuric chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2H2C2NCl5 by Materials Project

Hg2C2NH2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH2Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four equivalent HgCl4 trigonal pyramids and an edgeedge with one HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.99–3.33 Å. In the second Hg2+ site, Hg2+ is bonded to four Cl1- atoms to form distorted HgCl4 trigonal pyramids that share corners with four equivalent HgCl6 octahedra and corners with two equivalent HgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Hg–Cl bond distances ranging from 2.38–2.94 Å. There are two 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 1.18 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.59 Å. N3- is bonded in a distorted bent 150 degrees geometry to one C1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.07 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2H6CN3Cl5 by Materials Project

Hg2Cl5CN3H6 crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of four guanidinium molecules and two Hg2Cl5 sheets oriented in the (0, 0, 1) direction. In each Hg2Cl5 sheet, Hg2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.35–3.43 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH4C2(N2Cl)2 by Materials Project

HgC2H4(N2Cl)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgC2H4(N2Cl)2 sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded to two N3- and four Cl1- atoms to form distorted edge-sharing HgN2Cl4 octahedra. There are one shorter (2.92 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.36–3.13 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 (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2H8C2NCl5 by Materials Project

Hg2C2NH8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH8Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.44 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.09 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. 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 distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgHC3NCl3 by Materials Project

HgCCl3HC2N crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight aziridine molecules and two HgCCl3 ribbons oriented in the (1, 0, 1) direction. In each HgCCl3 ribbon, there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.56–3.30 Å. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.66 Å) Hg–Cl bond lengths. C+1.33+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.69 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one C+1.33+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Hg1+ atoms.

36 MATERIALS SCIENCE↗