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Title: Materials Data on UAlFe by Materials Project

Abstract

UFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three equivalent U, five Fe, and seven Al atoms. There are two shorter (3.14 Å) and one longer (3.36 Å) U–U bond lengths. There are three shorter (2.80 Å) and two longer (3.09 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.15 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Fe, and five Al atoms. The U–U bond length is 2.68 Å. There are a spread of U–Fe bond distances ranging from 2.90–3.04 Å. There are a spread of U–Al bond distances ranging from 3.00–3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six U and six Al atoms to form FeU6Al6 cuboctahedra that share corners with four equivalent AlU6Al2Fe4 cuboctahedra, corners with fourteen FeU6Al6 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with four equivalent FeU6Al2Fe4 cuboctahedra, and faces with fourteen AlU6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.71 Å. Inmore » the second Fe site, Fe is bonded to six U, four Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with eight FeU6Al6 cuboctahedra, corners with ten AlU6Al2Fe4 cuboctahedra, edges with two equivalent FeU6Al2Fe4 cuboctahedra, edges with four equivalent AlU6Al4Fe2 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with ten FeU6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.69 Å. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded to six U, four equivalent Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with six FeU6Al6 cuboctahedra, corners with twelve AlU6Al2Fe4 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with eight equivalent FeU6Al2Fe4 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six U, four Fe, and two equivalent Al atoms to form distorted AlU6Al2Fe4 cuboctahedra that share corners with four equivalent AlU6Al4Fe2 cuboctahedra, corners with eight FeU6Al6 cuboctahedra, edges with six equivalent AlU6Al2Fe4 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with twelve FeU6Al6 cuboctahedra. Both Al–Al bond lengths are 2.62 Å. In the second Al site, Al is bonded to six U, two equivalent Fe, and four Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with eight AlU6Al2Fe4 cuboctahedra, corners with ten FeU6Al2Fe4 cuboctahedra, edges with two equivalent AlU6Al4Fe2 cuboctahedra, edges with four equivalent FeU6Al2Fe4 cuboctahedra, faces with eight FeU6Al6 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.67 Å) Al–Al bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1216442
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UAlFe; Al-Fe-U
OSTI Identifier:
1695976
DOI:
https://doi.org/10.17188/1695976

Citation Formats

The Materials Project. Materials Data on UAlFe by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695976.
The Materials Project. Materials Data on UAlFe by Materials Project. United States. doi:https://doi.org/10.17188/1695976
The Materials Project. 2019. "Materials Data on UAlFe by Materials Project". United States. doi:https://doi.org/10.17188/1695976. https://www.osti.gov/servlets/purl/1695976. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695976,
title = {Materials Data on UAlFe by Materials Project},
author = {The Materials Project},
abstractNote = {UFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three equivalent U, five Fe, and seven Al atoms. There are two shorter (3.14 Å) and one longer (3.36 Å) U–U bond lengths. There are three shorter (2.80 Å) and two longer (3.09 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.15 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Fe, and five Al atoms. The U–U bond length is 2.68 Å. There are a spread of U–Fe bond distances ranging from 2.90–3.04 Å. There are a spread of U–Al bond distances ranging from 3.00–3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six U and six Al atoms to form FeU6Al6 cuboctahedra that share corners with four equivalent AlU6Al2Fe4 cuboctahedra, corners with fourteen FeU6Al6 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with four equivalent FeU6Al2Fe4 cuboctahedra, and faces with fourteen AlU6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.71 Å. In the second Fe site, Fe is bonded to six U, four Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with eight FeU6Al6 cuboctahedra, corners with ten AlU6Al2Fe4 cuboctahedra, edges with two equivalent FeU6Al2Fe4 cuboctahedra, edges with four equivalent AlU6Al4Fe2 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with ten FeU6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.69 Å. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded to six U, four equivalent Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with six FeU6Al6 cuboctahedra, corners with twelve AlU6Al2Fe4 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with eight equivalent FeU6Al2Fe4 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six U, four Fe, and two equivalent Al atoms to form distorted AlU6Al2Fe4 cuboctahedra that share corners with four equivalent AlU6Al4Fe2 cuboctahedra, corners with eight FeU6Al6 cuboctahedra, edges with six equivalent AlU6Al2Fe4 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with twelve FeU6Al6 cuboctahedra. Both Al–Al bond lengths are 2.62 Å. In the second Al site, Al is bonded to six U, two equivalent Fe, and four Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with eight AlU6Al2Fe4 cuboctahedra, corners with ten FeU6Al2Fe4 cuboctahedra, edges with two equivalent AlU6Al4Fe2 cuboctahedra, edges with four equivalent FeU6Al2Fe4 cuboctahedra, faces with eight FeU6Al6 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.67 Å) Al–Al bond lengths.},
doi = {10.17188/1695976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}