Materials Data on TiFe3N by Materials Project

doi:10.17188/1732131

Title: Materials Data on TiFe3N by Materials Project

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Abstract

TiFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Fe atoms to form TiFe12 cuboctahedra that share corners with twelve equivalent TiFe12 cuboctahedra, faces with six equivalent TiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Ti–Fe bond lengths are 2.64 Å. Fe is bonded in a linear geometry to four equivalent Ti and two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent TiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-05-02

Other Number(s):: mp-1206985

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-N-Ti; TiFe3N; crystal structure

OSTI Identifier:: 1732131

DOI:: https://doi.org/10.17188/1732131

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                    Materials Data on TiFe3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732131.

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                    Materials Data on TiFe3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1732131

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                    2020.  
"Materials Data on TiFe3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1732131.  https://www.osti.gov/servlets/purl/1732131. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1732131,

  title        = {Materials Data on TiFe3N by Materials Project},

  
  abstractNote = {TiFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Fe atoms to form TiFe12 cuboctahedra that share corners with twelve equivalent TiFe12 cuboctahedra, faces with six equivalent TiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Ti–Fe bond lengths are 2.64 Å. Fe is bonded in a linear geometry to four equivalent Ti and two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent TiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1732131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732131

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