Materials Data on Fe8N3 by Materials Project

doi:10.17188/1282349

Title: Materials Data on Fe8N3 by Materials Project

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Abstract

Fe8N3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve 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 (1.88 Å) and one longer (1.90 Å) Fe–N bond length. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.88–1.94 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.89–1.95 Å. In the seventhmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-673174

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; Fe8N3; Fe-N

OSTI Identifier:: 1282349

DOI:: https://doi.org/10.17188/1282349

Citation Formats


                    The Materials Project. Materials Data on Fe8N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282349.

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                    The Materials Project. Materials Data on Fe8N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282349

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                    The Materials Project. 2020.  
"Materials Data on Fe8N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282349.  https://www.osti.gov/servlets/purl/1282349. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1282349,

  title        = {Materials Data on Fe8N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe8N3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twelve 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 (1.88 Å) and one longer (1.90 Å) Fe–N bond length. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.88–1.94 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 Å. In the sixth Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.89–1.95 Å. In the seventh Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–N bond length. In the eighth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the ninth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.92 Å. In the tenth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–N bond length. In the eleventh Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.94 Å. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. There is one shorter (1.91 Å) and one longer (1.93 Å) Fe–N bond length. There are seven inequivalent N sites. In the first 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 47–50°. In the second N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. In the third 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 fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. In the sixth 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 seventh 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 49–51°.},

  doi          = {10.17188/1282349},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282349

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