Materials Data on NaLi5N2 by Materials Project

doi:10.17188/1275141

Title: Materials Data on NaLi5N2 by Materials Project

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Abstract

NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-569525

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; NaLi5N2; Li-N-Na

OSTI Identifier:: 1275141

DOI:: https://doi.org/10.17188/1275141

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                    The Materials Project. Materials Data on NaLi5N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275141.

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                    The Materials Project. Materials Data on NaLi5N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275141

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                    The Materials Project. 2020.  
"Materials Data on NaLi5N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275141.  https://www.osti.gov/servlets/purl/1275141. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1275141,

  title        = {Materials Data on NaLi5N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.},

  doi          = {10.17188/1275141},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275141

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