Materials Data on NaC2N3 by Materials Project

doi:10.17188/1278911

Title: Materials Data on NaC2N3 by Materials Project

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Abstract

NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.49–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Na1+ and two C4+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-628583

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; NaC2N3; C-N-Na

OSTI Identifier:: 1278911

DOI:: https://doi.org/10.17188/1278911

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                    The Materials Project. Materials Data on NaC2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278911.

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                    The Materials Project. Materials Data on NaC2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278911

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                    The Materials Project. 2020.  
"Materials Data on NaC2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278911.  https://www.osti.gov/servlets/purl/1278911. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1278911,

  title        = {Materials Data on NaC2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.49–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Na1+ and two C4+ atoms.},

  doi          = {10.17188/1278911},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278911

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