Materials Data on Zr4Fe2N by Materials Project

doi:10.17188/1675416

Title: Materials Data on Zr4Fe2N by Materials Project

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Abstract

Zr4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr–Fe bond lengths. Both Zr–N bond lengths are 2.28 Å. Fe is bonded in a 12-coordinate geometry to nine Zr and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.91 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1193097

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; Zr4Fe2N; Fe-N-Zr

OSTI Identifier:: 1675416

DOI:: https://doi.org/10.17188/1675416

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                    The Materials Project. Materials Data on Zr4Fe2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675416.

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                    The Materials Project. Materials Data on Zr4Fe2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1675416

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                    The Materials Project. 2020.  
"Materials Data on Zr4Fe2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1675416.  https://www.osti.gov/servlets/purl/1675416. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1675416,

  title        = {Materials Data on Zr4Fe2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr–Fe bond lengths. Both Zr–N bond lengths are 2.28 Å. Fe is bonded in a 12-coordinate geometry to nine Zr and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.91 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.},

  doi          = {10.17188/1675416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1675416

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