Materials Data on Ba14Na14LiN6 by Materials Project

doi:10.17188/1280565

Title: Materials Data on Ba14Na14LiN6 by Materials Project

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Abstract

Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-645662

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; Ba14Na14LiN6; Ba-Li-N-Na

OSTI Identifier:: 1280565

DOI:: https://doi.org/10.17188/1280565

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                    The Materials Project. Materials Data on Ba14Na14LiN6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280565.

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                    The Materials Project. Materials Data on Ba14Na14LiN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280565

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                    The Materials Project. 2020.  
"Materials Data on Ba14Na14LiN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280565.  https://www.osti.gov/servlets/purl/1280565. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1280565,

  title        = {Materials Data on Ba14Na14LiN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na14LiBa14N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.65 Å) and three longer (4.00 Å) Na–Na bond lengths. All Na–Ba bond lengths are 4.39 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Ba bond lengths are 4.15 Å. Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.51 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.},

  doi          = {10.17188/1280565},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280565

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