Materials Data on Ba2LiN by Materials Project

doi:10.17188/1277484

Title: Materials Data on Ba2LiN by Materials Project

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Abstract

LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-605860

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; Ba2LiN; Ba-Li-N

OSTI Identifier:: 1277484

DOI:: https://doi.org/10.17188/1277484

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                    The Materials Project. Materials Data on Ba2LiN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277484.

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                    The Materials Project. Materials Data on Ba2LiN by Materials Project.  United States.  doi:https://doi.org/10.17188/1277484

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                    The Materials Project. 2020.  
"Materials Data on Ba2LiN by Materials Project".  United States.  doi:https://doi.org/10.17188/1277484.  https://www.osti.gov/servlets/purl/1277484. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1277484,

  title        = {Materials Data on Ba2LiN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.},

  doi          = {10.17188/1277484},

  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/10.17188/1277484

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