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Title: Materials Data on UAl7Fe3Cu2 by Materials Project

Abstract

UCu2Fe3Al7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to six Fe, four equivalent Cu, and ten Al atoms. There are a spread of U–Fe bond distances ranging from 3.14–3.37 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) U–Cu bond lengths. There are a spread of U–Al bond distances ranging from 2.93–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Fe, two equivalent Cu, and six Al atoms to form distorted edge-sharing FeU2Al6Fe2Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Cu bond lengths are 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.47–2.67 Å. Cu is bonded in a 12-coordinate geometry to two equivalent U, one Fe, two equivalent Cu, and seven Al atoms. There are one shorter (2.50more » Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two equivalent Fe, two equivalent Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one U, four Fe, two equivalent Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, three Fe, two equivalent Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one U, three Fe, two equivalent Cu, and one Al atom. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, two equivalent Cu, and one Al atom. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and two equivalent Cu atoms. In the seventh Al site, Al is bonded in a 5-coordinate geometry to two equivalent U, three Fe, two equivalent Cu, and two equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216353
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; UAl7Fe3Cu2; Al-Cu-Fe-U
OSTI Identifier:
1695466
DOI:
https://doi.org/10.17188/1695466

Citation Formats

The Materials Project. Materials Data on UAl7Fe3Cu2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695466.
The Materials Project. Materials Data on UAl7Fe3Cu2 by Materials Project. United States. doi:https://doi.org/10.17188/1695466
The Materials Project. 2019. "Materials Data on UAl7Fe3Cu2 by Materials Project". United States. doi:https://doi.org/10.17188/1695466. https://www.osti.gov/servlets/purl/1695466. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695466,
title = {Materials Data on UAl7Fe3Cu2 by Materials Project},
author = {The Materials Project},
abstractNote = {UCu2Fe3Al7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to six Fe, four equivalent Cu, and ten Al atoms. There are a spread of U–Fe bond distances ranging from 3.14–3.37 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) U–Cu bond lengths. There are a spread of U–Al bond distances ranging from 2.93–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Fe, two equivalent Cu, and six Al atoms to form distorted edge-sharing FeU2Al6Fe2Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Cu bond lengths are 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.47–2.67 Å. Cu is bonded in a 12-coordinate geometry to two equivalent U, one Fe, two equivalent Cu, and seven Al atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two equivalent Fe, two equivalent Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one U, four Fe, two equivalent Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, three Fe, two equivalent Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one U, three Fe, two equivalent Cu, and one Al atom. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, two equivalent Cu, and one Al atom. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and two equivalent Cu atoms. In the seventh Al site, Al is bonded in a 5-coordinate geometry to two equivalent U, three Fe, two equivalent Cu, and two equivalent Al atoms.},
doi = {10.17188/1695466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}