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Title: Materials Data on GdEr4Al15 by Materials Project

Abstract

Er4GdAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two 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 AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er,more » two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third 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 2.77 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1190803
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; GdEr4Al15; Al-Er-Gd
OSTI Identifier:
1653114
DOI:
https://doi.org/10.17188/1653114

Citation Formats

The Materials Project. Materials Data on GdEr4Al15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653114.
The Materials Project. Materials Data on GdEr4Al15 by Materials Project. United States. doi:https://doi.org/10.17188/1653114
The Materials Project. 2020. "Materials Data on GdEr4Al15 by Materials Project". United States. doi:https://doi.org/10.17188/1653114. https://www.osti.gov/servlets/purl/1653114. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1653114,
title = {Materials Data on GdEr4Al15 by Materials Project},
author = {The Materials Project},
abstractNote = {Er4GdAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two 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 AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third 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 2.77 Å.},
doi = {10.17188/1653114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}