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Title: Materials Data on Ta4Fe2N by Materials Project

Abstract

Ta4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.

Publication Date:
Other Number(s):
mp-1193073
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; Ta4Fe2N; Fe-N-Ta
OSTI Identifier:
1662611
DOI:
https://doi.org/10.17188/1662611

Citation Formats

The Materials Project. Materials Data on Ta4Fe2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662611.
The Materials Project. Materials Data on Ta4Fe2N by Materials Project. United States. doi:https://doi.org/10.17188/1662611
The Materials Project. 2020. "Materials Data on Ta4Fe2N by Materials Project". United States. doi:https://doi.org/10.17188/1662611. https://www.osti.gov/servlets/purl/1662611. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1662611,
title = {Materials Data on Ta4Fe2N by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.},
doi = {10.17188/1662611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}