Materials Data on Fe12N5 by Materials Project

doi:10.17188/1202067

Title: Materials Data on Fe12N5 by Materials Project

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Abstract

Fe12N5 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe–N bond length. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–N bond length. In the third Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Fe–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the third N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-27908

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; Fe12N5; Fe-N

OSTI Identifier:: 1202067

DOI:: https://doi.org/10.17188/1202067

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                    The Materials Project. Materials Data on Fe12N5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1202067.

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                    The Materials Project. Materials Data on Fe12N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202067

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                    The Materials Project. 2017.  
"Materials Data on Fe12N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202067.  https://www.osti.gov/servlets/purl/1202067. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1202067,

  title        = {Materials Data on Fe12N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe12N5 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe–N bond length. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–N bond length. In the third Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Fe–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the third N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.},

  doi          = {10.17188/1202067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1202067

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