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Title: Materials Data on Fe3Mo3N by Materials Project

Abstract

Fe3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.35 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.

Publication Date:
Other Number(s):
mp-510619
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; Fe3Mo3N; Fe-Mo-N
OSTI Identifier:
1263033
DOI:
https://doi.org/10.17188/1263033

Citation Formats

The Materials Project. Materials Data on Fe3Mo3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263033.
The Materials Project. Materials Data on Fe3Mo3N by Materials Project. United States. doi:https://doi.org/10.17188/1263033
The Materials Project. 2020. "Materials Data on Fe3Mo3N by Materials Project". United States. doi:https://doi.org/10.17188/1263033. https://www.osti.gov/servlets/purl/1263033. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1263033,
title = {Materials Data on Fe3Mo3N by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.35 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.},
doi = {10.17188/1263033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}