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Title: Materials Data on GdErAl6 by Materials Project

Abstract

ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with threemore » equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1225066
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; GdErAl6; Al-Er-Gd
OSTI Identifier:
1682689
DOI:
https://doi.org/10.17188/1682689

Citation Formats

The Materials Project. Materials Data on GdErAl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682689.
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The Materials Project. Materials Data on GdErAl6 by Materials Project. United States. doi:https://doi.org/10.17188/1682689
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The Materials Project. 2020. "Materials Data on GdErAl6 by Materials Project". United States. doi:https://doi.org/10.17188/1682689. https://www.osti.gov/servlets/purl/1682689. Pub date:Thu Jun 04 00:00:00 EDT 2020
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@article{osti_1682689,
title = {Materials Data on GdErAl6 by Materials Project},
author = {The Materials Project},
abstractNote = {ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.},
doi = {10.17188/1682689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1682689
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