Materials Data on H4CN2O by Materials Project

doi:10.17188/1199721

Title: Materials Data on H4CN2O by Materials Project

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Abstract

CO(NH2)2 is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one C4+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-23778

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-N-O; H4CN2O; crystal structure

OSTI Identifier:: 1199721

DOI:: https://doi.org/10.17188/1199721

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                    Materials Data on H4CN2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199721.

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                    Materials Data on H4CN2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199721

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                    2020.  
"Materials Data on H4CN2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199721.  https://www.osti.gov/servlets/purl/1199721. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1199721,

  title        = {Materials Data on H4CN2O by Materials Project},

  
  abstractNote = {CO(NH2)2 is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1199721},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199721

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