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Title: Materials Data on ErAlNi4 by Materials Project

Abstract

ErNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Al atoms to form NiEr3Al3Ni6 cuboctahedra that share corners with nine equivalent AlEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Al2Ni6 cuboctahedra, edges with six equivalent NiEr3Al3Ni6 cuboctahedra, faces with three equivalent AlEr3Ni9 cuboctahedra, and faces with twenty NiEr3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form distorted NiEr4Al2Ni6 cuboctahedra that share corners with four equivalent AlEr3Ni9 cuboctahedra, corners with twenty NiEr3Al3Ni6 cuboctahedra, edges with ten equivalent NiEr4Al2Ni6 cuboctahedra, faces with six equivalent AlEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å.more » Al is bonded to three equivalent Er and nine Ni atoms to form distorted AlEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Al3Ni6 cuboctahedra, edges with six equivalent AlEr3Ni9 cuboctahedra, faces with two equivalent AlEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Al3Ni6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1225616
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; ErAlNi4; Al-Er-Ni
OSTI Identifier:
1736417
DOI:
https://doi.org/10.17188/1736417

Citation Formats

The Materials Project. Materials Data on ErAlNi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736417.
The Materials Project. Materials Data on ErAlNi4 by Materials Project. United States. doi:https://doi.org/10.17188/1736417
The Materials Project. 2020. "Materials Data on ErAlNi4 by Materials Project". United States. doi:https://doi.org/10.17188/1736417. https://www.osti.gov/servlets/purl/1736417. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1736417,
title = {Materials Data on ErAlNi4 by Materials Project},
author = {The Materials Project},
abstractNote = {ErNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Al atoms to form NiEr3Al3Ni6 cuboctahedra that share corners with nine equivalent AlEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Al2Ni6 cuboctahedra, edges with six equivalent NiEr3Al3Ni6 cuboctahedra, faces with three equivalent AlEr3Ni9 cuboctahedra, and faces with twenty NiEr3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form distorted NiEr4Al2Ni6 cuboctahedra that share corners with four equivalent AlEr3Ni9 cuboctahedra, corners with twenty NiEr3Al3Ni6 cuboctahedra, edges with ten equivalent NiEr4Al2Ni6 cuboctahedra, faces with six equivalent AlEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Er and nine Ni atoms to form distorted AlEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Al3Ni6 cuboctahedra, edges with six equivalent AlEr3Ni9 cuboctahedra, faces with two equivalent AlEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Al3Ni6 cuboctahedra.},
doi = {10.17188/1736417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}