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Title: Materials Data on SmAlFe by Materials Project

Abstract

SmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) Sm–Sm bond lengths. There are a spread of Sm–Fe bond distances ranging from 3.08–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.19–3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. The Sm–Sm bond length is 3.13 Å. There are a spread of Sm–Fe bond distances ranging from 3.12–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.26 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm and six Al atoms to form FeSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Fe4 cuboctahedra, corners with fourteen FeSm6Al6 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with four equivalent FeSm6Al2Fe4 cuboctahedra, and faces with fourteen AlSm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.78 Å. In the secondmore » Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al6 cuboctahedra, corners with ten AlSm6Al2Fe4 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with ten FeSm6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.90 Å. Both Fe–Al bond lengths are 2.66 Å. In the third Fe site, Fe is bonded to six Sm, four equivalent Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with six FeSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Fe4 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with eight equivalent FeSm6Al2Fe4 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted AlSm6Al2Fe4 cuboctahedra that share corners with four equivalent AlSm6Al4Fe2 cuboctahedra, corners with eight FeSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Fe4 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with twelve FeSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form distorted AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Al2Fe4 cuboctahedra, corners with ten FeSm6Al2Fe4 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1219123
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; SmAlFe; Al-Fe-Sm
OSTI Identifier:
1652368
DOI:
https://doi.org/10.17188/1652368

Citation Formats

The Materials Project. Materials Data on SmAlFe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652368.
The Materials Project. Materials Data on SmAlFe by Materials Project. United States. doi:https://doi.org/10.17188/1652368
The Materials Project. 2020. "Materials Data on SmAlFe by Materials Project". United States. doi:https://doi.org/10.17188/1652368. https://www.osti.gov/servlets/purl/1652368. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652368,
title = {Materials Data on SmAlFe by Materials Project},
author = {The Materials Project},
abstractNote = {SmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) Sm–Sm bond lengths. There are a spread of Sm–Fe bond distances ranging from 3.08–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.19–3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. The Sm–Sm bond length is 3.13 Å. There are a spread of Sm–Fe bond distances ranging from 3.12–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.26 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm and six Al atoms to form FeSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Fe4 cuboctahedra, corners with fourteen FeSm6Al6 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with four equivalent FeSm6Al2Fe4 cuboctahedra, and faces with fourteen AlSm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.78 Å. In the second Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al6 cuboctahedra, corners with ten AlSm6Al2Fe4 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with ten FeSm6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.90 Å. Both Fe–Al bond lengths are 2.66 Å. In the third Fe site, Fe is bonded to six Sm, four equivalent Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with six FeSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Fe4 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with eight equivalent FeSm6Al2Fe4 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted AlSm6Al2Fe4 cuboctahedra that share corners with four equivalent AlSm6Al4Fe2 cuboctahedra, corners with eight FeSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Fe4 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with twelve FeSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form distorted AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Al2Fe4 cuboctahedra, corners with ten FeSm6Al2Fe4 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths.},
doi = {10.17188/1652368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}