Materials Data on HgHC3NCl3 by Materials Project

doi:10.17188/1759491

Title: Materials Data on HgHC3NCl3 by Materials Project

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Abstract

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.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1201970

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; HgHC3NCl3; C-Cl-H-Hg-N

OSTI Identifier:: 1759491

DOI:: https://doi.org/10.17188/1759491

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                    The Materials Project. Materials Data on HgHC3NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759491.

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                    The Materials Project. Materials Data on HgHC3NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759491

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                    The Materials Project. 2020.  
"Materials Data on HgHC3NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759491.  https://www.osti.gov/servlets/purl/1759491. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759491,

  title        = {Materials Data on HgHC3NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1759491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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