Materials Data on Ta4Fe2N by Materials Project

doi:10.17188/1662611

Title: Materials Data on Ta4Fe2N by Materials Project

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Abstract

Ta4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1193073

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; Ta4Fe2N; Fe-N-Ta

OSTI Identifier:: 1662611

DOI:: https://doi.org/10.17188/1662611

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                    The Materials Project. Materials Data on Ta4Fe2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662611.

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                    The Materials Project. Materials Data on Ta4Fe2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1662611

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                    The Materials Project. 2020.  
"Materials Data on Ta4Fe2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1662611.  https://www.osti.gov/servlets/purl/1662611. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1662611,

  title        = {Materials Data on Ta4Fe2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.},

  doi          = {10.17188/1662611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662611

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