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Title: Materials Data on Er6Al43V4 by Materials Project

Abstract

Al43Er6V4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one V, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–V bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.47 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 corners with six equivalent VEr2Al10 cuboctahedra and 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 to two equivalent Er and ten Al atoms to form distorted VEr2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. 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 Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.09 Å. In the second Al site,more » Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 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 AlEr3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VEr2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent VEr2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Er, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.« less

Publication Date:
Other Number(s):
mp-1213427
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; Er6Al43V4; Al-Er-V
OSTI Identifier:
1694865
DOI:
https://doi.org/10.17188/1694865

Citation Formats

The Materials Project. Materials Data on Er6Al43V4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694865.
The Materials Project. Materials Data on Er6Al43V4 by Materials Project. United States. doi:https://doi.org/10.17188/1694865
The Materials Project. 2020. "Materials Data on Er6Al43V4 by Materials Project". United States. doi:https://doi.org/10.17188/1694865. https://www.osti.gov/servlets/purl/1694865. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694865,
title = {Materials Data on Er6Al43V4 by Materials Project},
author = {The Materials Project},
abstractNote = {Al43Er6V4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one V, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–V bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.47 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 corners with six equivalent VEr2Al10 cuboctahedra and 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 to two equivalent Er and ten Al atoms to form distorted VEr2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. 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 Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 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 AlEr3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VEr2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent VEr2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Er, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.},
doi = {10.17188/1694865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}