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Title: Materials Data on Ce5Mg by Materials Project

Abstract

MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. Inmore » the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1038971
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; Ce5Mg; Ce-Mg
OSTI Identifier:
1689101
DOI:
https://doi.org/10.17188/1689101

Citation Formats

The Materials Project. Materials Data on Ce5Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689101.
The Materials Project. Materials Data on Ce5Mg by Materials Project. United States. doi:https://doi.org/10.17188/1689101
The Materials Project. 2020. "Materials Data on Ce5Mg by Materials Project". United States. doi:https://doi.org/10.17188/1689101. https://www.osti.gov/servlets/purl/1689101. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689101,
title = {Materials Data on Ce5Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.},
doi = {10.17188/1689101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}