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Title: Materials Data on Nb4Fe2N by Materials Project

Abstract

Nb4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Nb–Fe bond lengths are 2.52 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.19 Å. Fe is bonded in a 12-coordinate geometry to nine Nb and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.68 Å. N is bonded to six equivalent Nb atoms to form corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 38°.

Publication Date:
Other Number(s):
mp-1194188
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; Nb4Fe2N; Fe-N-Nb
OSTI Identifier:
1679577
DOI:
https://doi.org/10.17188/1679577

Citation Formats

The Materials Project. Materials Data on Nb4Fe2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679577.
The Materials Project. Materials Data on Nb4Fe2N by Materials Project. United States. doi:https://doi.org/10.17188/1679577
The Materials Project. 2020. "Materials Data on Nb4Fe2N by Materials Project". United States. doi:https://doi.org/10.17188/1679577. https://www.osti.gov/servlets/purl/1679577. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1679577,
title = {Materials Data on Nb4Fe2N by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Nb–Fe bond lengths are 2.52 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.81 Å) and two longer (3.05 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.19 Å. Fe is bonded in a 12-coordinate geometry to nine Nb and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.68 Å. N is bonded to six equivalent Nb atoms to form corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 38°.},
doi = {10.17188/1679577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}