DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on U6Nb4Al43 by Materials Project

Abstract

U6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Nb, and fifteen Al atoms. The U–U bond length is 3.21 Å. The U–Nb bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.07–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances rangingmore » from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Nb, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent NbAl12 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1208218
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; U6Nb4Al43; Al-Nb-U
OSTI Identifier:
1752661
DOI:
https://doi.org/10.17188/1752661

Citation Formats

The Materials Project. Materials Data on U6Nb4Al43 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752661.
The Materials Project. Materials Data on U6Nb4Al43 by Materials Project. United States. doi:https://doi.org/10.17188/1752661
The Materials Project. 2020. "Materials Data on U6Nb4Al43 by Materials Project". United States. doi:https://doi.org/10.17188/1752661. https://www.osti.gov/servlets/purl/1752661. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752661,
title = {Materials Data on U6Nb4Al43 by Materials Project},
author = {The Materials Project},
abstractNote = {U6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Nb, and fifteen Al atoms. The U–U bond length is 3.21 Å. The U–Nb bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.07–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Nb–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Nb, and seven Al atoms. There are two shorter (2.81 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent NbAl12 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra.},
doi = {10.17188/1752661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}