Materials Data on Ba3FeN3 by Materials Project

doi:10.17188/1308026

Title: Materials Data on Ba3FeN3 by Materials Project

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Abstract

Ba3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.84–3.18 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.74 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Ba2+ and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-8306

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; Ba3FeN3; Ba-Fe-N

OSTI Identifier:: 1308026

DOI:: https://doi.org/10.17188/1308026

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                    The Materials Project. Materials Data on Ba3FeN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308026.

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                    The Materials Project. Materials Data on Ba3FeN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308026

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                    The Materials Project. 2020.  
"Materials Data on Ba3FeN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308026.  https://www.osti.gov/servlets/purl/1308026. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1308026,

  title        = {Materials Data on Ba3FeN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.84–3.18 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.74 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Ba2+ and one Fe3+ atom.},

  doi          = {10.17188/1308026},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308026

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