Materials Data on H6CN4O3 by Materials Project

doi:10.17188/1280263

Title: Materials Data on H6CN4O3 by Materials Project

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Abstract

N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-643099

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; H6CN4O3; C-H-N-O

OSTI Identifier:: 1280263

DOI:: https://doi.org/10.17188/1280263

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                    The Materials Project. Materials Data on H6CN4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280263.

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                    The Materials Project. Materials Data on H6CN4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280263

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                    The Materials Project. 2020.  
"Materials Data on H6CN4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280263.  https://www.osti.gov/servlets/purl/1280263. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1280263,

  title        = {Materials Data on H6CN4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2CH2(NO)2H4O crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrogen molecules, two CH2(NO)2 clusters, and two H4O clusters. In each CH2(NO)2 cluster, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.17 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent O2- atoms. Both N–O bond lengths are 1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each H4O cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.92 Å. The H–O bond length is 1.17 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. O2- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms.},

  doi          = {10.17188/1280263},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280263

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