Materials Data on H6CNClO by Materials Project

doi:10.17188/1734102

Title: Materials Data on H6CNClO by Materials Project

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Abstract

CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to onemore » H+0.67+ atom.« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1200973

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; H6CNClO; C-Cl-H-N-O

OSTI Identifier:: 1734102

DOI:: https://doi.org/10.17188/1734102

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                    The Materials Project. Materials Data on H6CNClO by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1734102.

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                    The Materials Project. Materials Data on H6CNClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1734102

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                    The Materials Project. 2019.  
"Materials Data on H6CNClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1734102.  https://www.osti.gov/servlets/purl/1734102. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1734102,

  title        = {Materials Data on H6CNClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH6OCl is gamma nitrogen structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four CNH6OCl clusters. C2+ is bonded in a tetrahedral geometry to one N3- and three H+0.67+ atoms. The C–N bond length is 1.47 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2+, two equivalent H+0.67+, and one O2- atom. Both N–H bond lengths are 1.05 Å. The N–O bond length is 1.42 Å. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.02 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a water-like geometry to one N3- and one H+0.67+ atom. Cl1- is bonded in a distorted single-bond geometry to one H+0.67+ atom.},

  doi          = {10.17188/1734102},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1734102

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