Materials Data on NaC2N3 by Materials Project

doi:10.17188/1759642

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 two-dimensional and consists of two CN2 ribbons oriented in the (2, 0, 1) direction and two NaCN sheets oriented in the (0, 1, 0) direction. In each CN2 ribbon, C4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.42 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.29 Å. In each NaCN sheet, Na1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.78 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1180243

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:: 1759642

DOI:: https://doi.org/10.17188/1759642

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                    The Materials Project. Materials Data on NaC2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759642.

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                    The Materials Project. Materials Data on NaC2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759642

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                    The Materials Project. 2020.  
"Materials Data on NaC2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759642.  https://www.osti.gov/servlets/purl/1759642. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759642,

  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 two-dimensional and consists of two CN2 ribbons oriented in the (2, 0, 1) direction and two NaCN sheets oriented in the (0, 1, 0) direction. In each CN2 ribbon, C4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.42 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.29 Å. In each NaCN sheet, Na1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.78 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom.},

  doi          = {10.17188/1759642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759642

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