Materials Data on Fe3W3N by Materials Project

doi:10.17188/1202556

Title: Materials Data on Fe3W3N by Materials Project

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Abstract

Fe3W3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.70 Å) and two longer (2.72 Å) W–Fe bond lengths. Both W–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. All Fe–Fe bond lengths are 2.44 Å. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-28452

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; Fe3W3N; Fe-N-W

OSTI Identifier:: 1202556

DOI:: https://doi.org/10.17188/1202556

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                    The Materials Project. Materials Data on Fe3W3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202556.

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                    The Materials Project. Materials Data on Fe3W3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1202556

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                    The Materials Project. 2020.  
"Materials Data on Fe3W3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1202556.  https://www.osti.gov/servlets/purl/1202556. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1202556,

  title        = {Materials Data on Fe3W3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe3W3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.70 Å) and two longer (2.72 Å) W–Fe bond lengths. Both W–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. All Fe–Fe bond lengths are 2.36 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. All Fe–Fe bond lengths are 2.44 Å. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.},

  doi          = {10.17188/1202556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1202556

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