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Title: Materials Data on TaFe2 by Materials Project

Abstract

TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.

Publication Date:
Other Number(s):
mp-568077
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; TaFe2; Fe-Ta
OSTI Identifier:
1274236
DOI:
https://doi.org/10.17188/1274236

Citation Formats

The Materials Project. Materials Data on TaFe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274236.
The Materials Project. Materials Data on TaFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1274236
The Materials Project. 2020. "Materials Data on TaFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1274236. https://www.osti.gov/servlets/purl/1274236. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1274236,
title = {Materials Data on TaFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTa6Fe6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Fe–Fe bond lengths.},
doi = {10.17188/1274236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}