Materials Data on Na2ZrN2 by Materials Project

doi:10.17188/1738626

Title: Materials Data on Na2ZrN2 by Materials Project

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Abstract

Na2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Na2ZrN2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.41 Å. Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NNa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1029316

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; Na2ZrN2; N-Na-Zr

OSTI Identifier:: 1738626

DOI:: https://doi.org/10.17188/1738626

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                    The Materials Project. Materials Data on Na2ZrN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738626.

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                    The Materials Project. Materials Data on Na2ZrN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738626

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                    The Materials Project. 2020.  
"Materials Data on Na2ZrN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738626.  https://www.osti.gov/servlets/purl/1738626. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738626,

  title        = {Materials Data on Na2ZrN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2ZrN2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Na2ZrN2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.41 Å. Zr4+ is bonded to six equivalent N3- atoms to form edge-sharing ZrN6 octahedra. All Zr–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NNa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1738626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738626

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