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Title: Materials Data on ErMg5 by Materials Project

Abstract

Mg5Er is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bondmore » lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Er is bonded to six equivalent Mg and six equivalent Er atoms to form ErEr6Mg6 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve equivalent MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. All Er–Er bond lengths are 3.26 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1184297
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; ErMg5; Er-Mg
OSTI Identifier:
1738185
DOI:
https://doi.org/10.17188/1738185

Citation Formats

The Materials Project. Materials Data on ErMg5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738185.
The Materials Project. Materials Data on ErMg5 by Materials Project. United States. doi:https://doi.org/10.17188/1738185
The Materials Project. 2020. "Materials Data on ErMg5 by Materials Project". United States. doi:https://doi.org/10.17188/1738185. https://www.osti.gov/servlets/purl/1738185. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738185,
title = {Materials Data on ErMg5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Er is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Er is bonded to six equivalent Mg and six equivalent Er atoms to form ErEr6Mg6 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve equivalent MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. All Er–Er bond lengths are 3.26 Å.},
doi = {10.17188/1738185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}