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Title: Materials Data on Ce5Mg by Materials Project

Abstract

MgCe5 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Ce bond distances ranging from 3.49–3.59 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.62 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. There are a spread ofmore » Ce–Ce bond distances ranging from 3.34–3.73 Å. 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 CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.59 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe12 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. Both Ce–Ce bond lengths are 3.41 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1094810
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:
1684360
DOI:
https://doi.org/10.17188/1684360

Citation Formats

The Materials Project. Materials Data on Ce5Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684360.
The Materials Project. Materials Data on Ce5Mg by Materials Project. United States. doi:https://doi.org/10.17188/1684360
The Materials Project. 2020. "Materials Data on Ce5Mg by Materials Project". United States. doi:https://doi.org/10.17188/1684360. https://www.osti.gov/servlets/purl/1684360. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684360,
title = {Materials Data on Ce5Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgCe5 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Ce bond distances ranging from 3.49–3.59 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.62 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.73 Å. 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 CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.59 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe12 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. Both Ce–Ce bond lengths are 3.41 Å.},
doi = {10.17188/1684360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}