Materials Data on HgC4N6(ClO2)2 by Materials Project

doi:10.17188/1663468

Title: Materials Data on HgC4N6(ClO2)2 by Materials Project

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Abstract

HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200813

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; HgC4N6(ClO2)2; C-Cl-Hg-N-O

OSTI Identifier:: 1663468

DOI:: https://doi.org/10.17188/1663468

Citation Formats


                    The Materials Project. Materials Data on HgC4N6(ClO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663468.

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                    The Materials Project. Materials Data on HgC4N6(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663468

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                    The Materials Project. 2020.  
"Materials Data on HgC4N6(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663468.  https://www.osti.gov/servlets/purl/1663468. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1663468,

  title        = {Materials Data on HgC4N6(ClO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.},

  doi          = {10.17188/1663468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1663468

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