Materials Data on HgC4NCl3 by Materials Project

doi:10.17188/1685118

Title: Materials Data on HgC4NCl3 by Materials Project

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Abstract

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 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees 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 2-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 05 00:00:00 EDT 2019

Other Number(s):: mp-1181595

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; HgC4NCl3; C-Cl-Hg-N

OSTI Identifier:: 1685118

DOI:: https://doi.org/10.17188/1685118

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                    The Materials Project. Materials Data on HgC4NCl3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685118.

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                    The Materials Project. Materials Data on HgC4NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685118

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                    The Materials Project. 2019.  
"Materials Data on HgC4NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685118.  https://www.osti.gov/servlets/purl/1685118. Pub date:Thu Sep 05 00:00:00 EDT 2019

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@article{osti_1685118,

  title        = {Materials Data on HgC4NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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 1.30 Å. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 1.71 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.29 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ atom. N3- is bonded in a bent 150 degrees 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 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.32–3.19 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.31–3.20 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 distorted L-shaped geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.},

  doi          = {10.17188/1685118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 05 00:00:00 EDT 2019},

  month        = {Thu Sep 05 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1685118

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