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Title: Materials Data on ErGa2Cu3 by Materials Project

Abstract

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalentmore » CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1225514
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; ErGa2Cu3; Cu-Er-Ga
OSTI Identifier:
1672915
DOI:
https://doi.org/10.17188/1672915

Citation Formats

The Materials Project. Materials Data on ErGa2Cu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672915.
The Materials Project. Materials Data on ErGa2Cu3 by Materials Project. United States. doi:https://doi.org/10.17188/1672915
The Materials Project. 2020. "Materials Data on ErGa2Cu3 by Materials Project". United States. doi:https://doi.org/10.17188/1672915. https://www.osti.gov/servlets/purl/1672915. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672915,
title = {Materials Data on ErGa2Cu3 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalent CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.},
doi = {10.17188/1672915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}