Materials Data on HgH2C6(NCl2)2 by Materials Project

doi:10.17188/1285332

Title: Materials Data on HgH2C6(NCl2)2 by Materials Project

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Abstract

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.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-698360

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; HgH2C6(NCl2)2; C-Cl-H-Hg-N

OSTI Identifier:: 1285332

DOI:: https://doi.org/10.17188/1285332

Citation Formats


                    The Materials Project. Materials Data on HgH2C6(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285332.

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                    The Materials Project. Materials Data on HgH2C6(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285332

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                    The Materials Project. 2020.  
"Materials Data on HgH2C6(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285332.  https://www.osti.gov/servlets/purl/1285332. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285332,

  title        = {Materials Data on HgH2C6(NCl2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1285332},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285332

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