Materials Data on Na3Li3N2 by Materials Project

doi:10.17188/1204349

Title: Materials Data on Na3Li3N2 by Materials Project

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Abstract

Na3Li3N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Na–N bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.49 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-29928

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; Na3Li3N2; Li-N-Na

OSTI Identifier:: 1204349

DOI:: https://doi.org/10.17188/1204349

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                    The Materials Project. Materials Data on Na3Li3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204349.

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                    The Materials Project. Materials Data on Na3Li3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204349

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                    The Materials Project. 2020.  
"Materials Data on Na3Li3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204349.  https://www.osti.gov/servlets/purl/1204349. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1204349,

  title        = {Materials Data on Na3Li3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Li3N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Na–N bond lengths. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.49 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Li–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to five Na1+ and three Li1+ atoms. In the second N3- site, N3- is bonded to four Na1+ and four Li1+ atoms to form a mixture of distorted edge and corner-sharing NNa4Li4 hexagonal bipyramids.},

  doi          = {10.17188/1204349},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1204349

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