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Title: Materials Data on ScFe2 by Materials Project

Abstract

ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. There are three shorter (2.88 Å) and nine longer (2.89 Å) Sc–Fe bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. The Sc–Sc bond length is 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6more » cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths.« less

Publication Date:
Other Number(s):
mp-1190697
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; ScFe2; Fe-Sc
OSTI Identifier:
1684236
DOI:
https://doi.org/10.17188/1684236

Citation Formats

The Materials Project. Materials Data on ScFe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684236.
The Materials Project. Materials Data on ScFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1684236
The Materials Project. 2020. "Materials Data on ScFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1684236. https://www.osti.gov/servlets/purl/1684236. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1684236,
title = {Materials Data on ScFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. There are three shorter (2.88 Å) and nine longer (2.89 Å) Sc–Fe bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. The Sc–Sc bond length is 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths.},
doi = {10.17188/1684236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}