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Title: Materials Data on U6Al43V4 by Materials Project

Abstract

U6V4Al43 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 V, and fifteen Al atoms. The U–U bond length is 3.18 Å. The U–V bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.04–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first 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 2.72–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. There are a spread of Al–Al bond distances rangingmore » from 2.71–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one V, and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one U, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1208482
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; U6Al43V4; Al-U-V
OSTI Identifier:
1718595
DOI:
https://doi.org/10.17188/1718595

Citation Formats

The Materials Project. Materials Data on U6Al43V4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718595.
The Materials Project. Materials Data on U6Al43V4 by Materials Project. United States. doi:https://doi.org/10.17188/1718595
The Materials Project. 2020. "Materials Data on U6Al43V4 by Materials Project". United States. doi:https://doi.org/10.17188/1718595. https://www.osti.gov/servlets/purl/1718595. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1718595,
title = {Materials Data on U6Al43V4 by Materials Project},
author = {The Materials Project},
abstractNote = {U6V4Al43 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 V, and fifteen Al atoms. The U–U bond length is 3.18 Å. The U–V bond length is 3.58 Å. There are a spread of U–Al bond distances ranging from 3.04–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first 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 2.72–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one V, and seven Al atoms. There are one shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlU3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlU3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one U, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.},
doi = {10.17188/1718595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}