Materials Data on Ba3FeN3 by Materials Project

doi:10.17188/1308026

Title: Materials Data on Ba3FeN3 by Materials Project

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.

Publication Date:: 2020-07-17

Other Number(s):: mp-8306

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)