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Title: Materials Data on Er(Al10Cr)2 by Materials Project

Abstract

Er(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Er–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlErAl10Cr cuboctahedra, and faces with six equivalent AlErAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Er and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the second Al site, Al is bonded to one Er, one Cr, and ten Al atoms to form distorted AlErAl10Cr cuboctahedra that share corners with fifteen equivalent AlErAl10Cr cuboctahedra, edges with two equivalent AlErAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlErAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalentmore » Cr and ten Al atoms. All Al–Al bond lengths are 2.82 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680636
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; Er(Al10Cr)2; Al-Cr-Er
OSTI Identifier:
1283691
DOI:
10.17188/1283691

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Er(Al10Cr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283691.
Persson, Kristin, & Project, Materials. Materials Data on Er(Al10Cr)2 by Materials Project. United States. doi:10.17188/1283691.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Er(Al10Cr)2 by Materials Project". United States. doi:10.17188/1283691. https://www.osti.gov/servlets/purl/1283691. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283691,
title = {Materials Data on Er(Al10Cr)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Er–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlErAl10Cr cuboctahedra, and faces with six equivalent AlErAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Er and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the second Al site, Al is bonded to one Er, one Cr, and ten Al atoms to form distorted AlErAl10Cr cuboctahedra that share corners with fifteen equivalent AlErAl10Cr cuboctahedra, edges with two equivalent AlErAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlErAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. All Al–Al bond lengths are 2.82 Å.},
doi = {10.17188/1283691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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