Materials Data on Ba3N2 by Materials Project

doi:10.17188/1330009

Title: Materials Data on Ba3N2 by Materials Project

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Abstract

Ba3N2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3N framework. In the Ba3N framework, Ba2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ba–N bond lengths are 2.68 Å. N3- is bonded to six equivalent Ba2+ atoms to form corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: Thu Jul 23 04:00:00 UTC 2020

Other Number(s):: mp-1013528

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-N; Ba3N2; crystal structure

OSTI Identifier:: 1330009

DOI:: https://doi.org/10.17188/1330009

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                    Materials Data on Ba3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1330009.

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                    Materials Data on Ba3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1330009

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                    2020.  
"Materials Data on Ba3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1330009.  https://www.osti.gov/servlets/purl/1330009. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1330009,

  title        = {Materials Data on Ba3N2 by Materials Project},

  
  abstractNote = {Ba3N2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3N framework. In the Ba3N framework, Ba2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ba–N bond lengths are 2.68 Å. N3- is bonded to six equivalent Ba2+ atoms to form corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1330009},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 04:00:00 UTC 2020},

  month        = {Thu Jul 23 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1330009

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