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Title: Materials Data on Fe3N by Materials Project

Abstract

Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 second 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 third 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 fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tiltmore » angles are 50°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°.« less

Publication Date:
Other Number(s):
mp-673635
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe3N; Fe-N
OSTI Identifier:
1282358
DOI:
10.17188/1282358

Citation Formats

The Materials Project. Materials Data on Fe3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282358.
The Materials Project. Materials Data on Fe3N by Materials Project. United States. doi:10.17188/1282358.
The Materials Project. 2020. "Materials Data on Fe3N by Materials Project". United States. doi:10.17188/1282358. https://www.osti.gov/servlets/purl/1282358. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282358,
title = {Materials Data on Fe3N by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 second 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 third 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 fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°.},
doi = {10.17188/1282358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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