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Title: Materials Data on ScAlFe by Materials Project

Abstract

ScFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Fe, and seven Al atoms. All Sc–Sc bond lengths are 3.16 Å. There are a spread of Sc–Fe bond distances ranging from 2.88–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.01–3.08 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Fe, and five Al atoms. The Sc–Sc bond length is 2.92 Å. There are a spread of Sc–Fe bond distances ranging from 2.94–3.08 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Al atoms to form distorted FeSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Fe4 cuboctahedra, corners with six FeSc6Al6 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.51–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Sc,more » four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.80 Å. Both Fe–Al bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to six Sc, four equivalent Fe, and two equivalent Al atoms to form distorted FeSc6Al2Fe4 cuboctahedra that share corners with six FeSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Fe4 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Fe, and two equivalent Al atoms to form distorted AlSc6Al2Fe4 cuboctahedra that share corners with four FeSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Fe2 cuboctahedra, edges with six equivalent AlSc6Al2Fe4 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six Sc, two equivalent Fe, and four Al atoms to form distorted AlSc6Al4Fe2 cuboctahedra that share corners with four equivalent FeSc6Al2Fe4 cuboctahedra, corners with eight AlSc6Al2Fe4 cuboctahedra, edges with two equivalent AlSc6Al4Fe2 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.64 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1219358
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; ScAlFe; Al-Fe-Sc
OSTI Identifier:
1654416
DOI:
https://doi.org/10.17188/1654416

Citation Formats

The Materials Project. Materials Data on ScAlFe by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654416.
The Materials Project. Materials Data on ScAlFe by Materials Project. United States. doi:https://doi.org/10.17188/1654416
The Materials Project. 2019. "Materials Data on ScAlFe by Materials Project". United States. doi:https://doi.org/10.17188/1654416. https://www.osti.gov/servlets/purl/1654416. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654416,
title = {Materials Data on ScAlFe by Materials Project},
author = {The Materials Project},
abstractNote = {ScFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Fe, and seven Al atoms. All Sc–Sc bond lengths are 3.16 Å. There are a spread of Sc–Fe bond distances ranging from 2.88–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.01–3.08 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Fe, and five Al atoms. The Sc–Sc bond length is 2.92 Å. There are a spread of Sc–Fe bond distances ranging from 2.94–3.08 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Al atoms to form distorted FeSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Fe4 cuboctahedra, corners with six FeSc6Al6 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.51–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Sc, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.80 Å. Both Fe–Al bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to six Sc, four equivalent Fe, and two equivalent Al atoms to form distorted FeSc6Al2Fe4 cuboctahedra that share corners with six FeSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Fe4 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Fe, and two equivalent Al atoms to form distorted AlSc6Al2Fe4 cuboctahedra that share corners with four FeSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Fe2 cuboctahedra, edges with six equivalent AlSc6Al2Fe4 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six Sc, two equivalent Fe, and four Al atoms to form distorted AlSc6Al4Fe2 cuboctahedra that share corners with four equivalent FeSc6Al2Fe4 cuboctahedra, corners with eight AlSc6Al2Fe4 cuboctahedra, edges with two equivalent AlSc6Al4Fe2 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.64 Å) Al–Al bond lengths.},
doi = {10.17188/1654416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}