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Title: Materials Data on ErCu5 by Materials Project

Abstract

Cu5Er crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.90 Å) and four longer (3.03 Å) Er–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er and nine Cu atoms to form distorted CuEr3Cu9 cuboctahedra that share corners with eighteen equivalent CuEr3Cu9 cuboctahedra, corners with three equivalent CuEr4Cu12 tetrahedra, edges with six equivalent CuEr3Cu9 cuboctahedra, faces with eighteen equivalent CuEr3Cu9 cuboctahedra, and faces with seven equivalent CuEr4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Er and twelve equivalent Cu atoms to form distorted CuEr4Cu12 tetrahedra that share corners with twelve equivalent CuEr3Cu9 cuboctahedra, faces with twenty-eight equivalent CuEr3Cu9 cuboctahedra, and faces with twelve equivalent CuEr4Cu12 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-30579
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; ErCu5; Cu-Er
OSTI Identifier:
1204967
DOI:
https://doi.org/10.17188/1204967

Citation Formats

The Materials Project. Materials Data on ErCu5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204967.
The Materials Project. Materials Data on ErCu5 by Materials Project. United States. doi:https://doi.org/10.17188/1204967
The Materials Project. 2020. "Materials Data on ErCu5 by Materials Project". United States. doi:https://doi.org/10.17188/1204967. https://www.osti.gov/servlets/purl/1204967. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204967,
title = {Materials Data on ErCu5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu5Er crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.90 Å) and four longer (3.03 Å) Er–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er and nine Cu atoms to form distorted CuEr3Cu9 cuboctahedra that share corners with eighteen equivalent CuEr3Cu9 cuboctahedra, corners with three equivalent CuEr4Cu12 tetrahedra, edges with six equivalent CuEr3Cu9 cuboctahedra, faces with eighteen equivalent CuEr3Cu9 cuboctahedra, and faces with seven equivalent CuEr4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Er and twelve equivalent Cu atoms to form distorted CuEr4Cu12 tetrahedra that share corners with twelve equivalent CuEr3Cu9 cuboctahedra, faces with twenty-eight equivalent CuEr3Cu9 cuboctahedra, and faces with twelve equivalent CuEr4Cu12 tetrahedra.},
doi = {10.17188/1204967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}