Materials Data on C3N by Materials Project

doi:10.17188/1337322

Title: Materials Data on C3N by Materials Project

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Abstract

C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-1014287

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; C3N; C-N

OSTI Identifier:: 1337322

DOI:: https://doi.org/10.17188/1337322

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                    The Materials Project. Materials Data on C3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1337322.

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                    The Materials Project. Materials Data on C3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1337322

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                    The Materials Project. 2020.  
"Materials Data on C3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1337322.  https://www.osti.gov/servlets/purl/1337322. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1337322,

  title        = {Materials Data on C3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1337322},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1337322

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