Materials Data on H9CN9 by Materials Project

doi:10.17188/1729426

Title: Materials Data on H9CN9 by Materials Project

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Abstract

CN5(NH2)3NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia molecules, and one CN5 cluster. In the CN5 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.44- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.44- sites. In the first N+1.44- site, N+1.44- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.28 Å. In the second N+1.44- site, N+1.44- is bonded in a distorted single-bond geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.33 Å. In the third N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.34 Å. In the fourth N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.33 Å. In the fifth N+1.44- site, N+1.44- is bonded in a distorted water-like geometry to one C4+ and one N+1.44- atom.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202455

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; H9CN9; C-H-N

OSTI Identifier:: 1729426

DOI:: https://doi.org/10.17188/1729426

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                    The Materials Project. Materials Data on H9CN9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729426.

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                    The Materials Project. Materials Data on H9CN9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729426

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                    The Materials Project. 2019.  
"Materials Data on H9CN9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729426.  https://www.osti.gov/servlets/purl/1729426. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1729426,

  title        = {Materials Data on H9CN9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CN5(NH2)3NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia molecules, and one CN5 cluster. In the CN5 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.44- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.44- sites. In the first N+1.44- site, N+1.44- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.28 Å. In the second N+1.44- site, N+1.44- is bonded in a distorted single-bond geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.33 Å. In the third N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.34 Å. In the fourth N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.33 Å. In the fifth N+1.44- site, N+1.44- is bonded in a distorted water-like geometry to one C4+ and one N+1.44- atom.},

  doi          = {10.17188/1729426},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1729426

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