Materials Data on Ba2Li3NbN4 by Materials Project

doi:10.17188/1273979

Title: Materials Data on Ba2Li3NbN4 by Materials Project

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Abstract

Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: 2017-05-20

Other Number(s):: mp-567658

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; Ba2Li3NbN4; Ba-Li-N-Nb

OSTI Identifier:: 1273979

DOI:: https://doi.org/10.17188/1273979

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                    The Materials Project. Materials Data on Ba2Li3NbN4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1273979.

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                    The Materials Project. Materials Data on Ba2Li3NbN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273979

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                    The Materials Project. 2017.  
"Materials Data on Ba2Li3NbN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273979.  https://www.osti.gov/servlets/purl/1273979. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1273979,

  title        = {Materials Data on Ba2Li3NbN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ atom.},

  doi          = {10.17188/1273979},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1273979

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