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Title: Materials Data on U2Al3Cu7 by Materials Project

Abstract

U2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to twelve Cu atoms. There are a spread of U–Cu bond distances ranging from 2.90–3.31 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, three Cu, and four Al atoms. There are two shorter (2.52 Å) and one longer (2.96 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, seven Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.94 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å. Both Cu–Al bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded to four equivalent U, four equivalent Cu, and four Al atoms to form distorted CuU4Al4Cu4 cuboctahedra that share corners with fourmore » equivalent AlCu6 cuboctahedra, corners with twelve CuU4Al2Cu6 cuboctahedra, edges with two equivalent CuU4Al2Cu6 cuboctahedra, edges with two equivalent AlCu6 cuboctahedra, and faces with four CuU4Al2Cu6 cuboctahedra. All Cu–Al bond lengths are 2.54 Å. In the fifth Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven Cu atoms. In the second Al site, Al is bonded to six Cu atoms to form distorted AlCu6 cuboctahedra that share corners with two equivalent AlCu6 cuboctahedra, corners with four equivalent CuU4Al4Cu4 cuboctahedra, edges with two equivalent CuU4Al4Cu4 cuboctahedra, and edges with two equivalent AlCu6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216892
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; U2Al3Cu7; Al-Cu-U
OSTI Identifier:
1732104
DOI:
https://doi.org/10.17188/1732104

Citation Formats

The Materials Project. Materials Data on U2Al3Cu7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732104.
The Materials Project. Materials Data on U2Al3Cu7 by Materials Project. United States. doi:https://doi.org/10.17188/1732104
The Materials Project. 2019. "Materials Data on U2Al3Cu7 by Materials Project". United States. doi:https://doi.org/10.17188/1732104. https://www.osti.gov/servlets/purl/1732104. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732104,
title = {Materials Data on U2Al3Cu7 by Materials Project},
author = {The Materials Project},
abstractNote = {U2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to twelve Cu atoms. There are a spread of U–Cu bond distances ranging from 2.90–3.31 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, three Cu, and four Al atoms. There are two shorter (2.52 Å) and one longer (2.96 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, seven Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.94 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å. Both Cu–Al bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded to four equivalent U, four equivalent Cu, and four Al atoms to form distorted CuU4Al4Cu4 cuboctahedra that share corners with four equivalent AlCu6 cuboctahedra, corners with twelve CuU4Al2Cu6 cuboctahedra, edges with two equivalent CuU4Al2Cu6 cuboctahedra, edges with two equivalent AlCu6 cuboctahedra, and faces with four CuU4Al2Cu6 cuboctahedra. All Cu–Al bond lengths are 2.54 Å. In the fifth Cu site, Cu is bonded to four equivalent U, six Cu, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CuU4Al2Cu6 cuboctahedra. Both Cu–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven Cu atoms. In the second Al site, Al is bonded to six Cu atoms to form distorted AlCu6 cuboctahedra that share corners with two equivalent AlCu6 cuboctahedra, corners with four equivalent CuU4Al4Cu4 cuboctahedra, edges with two equivalent CuU4Al4Cu4 cuboctahedra, and edges with two equivalent AlCu6 cuboctahedra.},
doi = {10.17188/1732104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}