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Title: Materials Data on CeY(MgNi4)2 by Materials Project

Abstract

CeY(MgNi4)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Ce, three equivalent Y, and twelve Ni atoms. The Mg–Ce bond length is 3.04 Å. All Mg–Y bond lengths are 3.02 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Ni atoms. All Mg–Ce bond lengths are 3.03 Å. The Mg–Y bond length is 3.02 Å. There are six shorter (2.89 Å) and six longer (2.90 Å) Mg–Ni bond lengths. Ce is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Ce–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. All Y–Ni bond lengths are 2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mg, two equivalent Ce, one Y, and six Ni atoms to formmore » a mixture of edge, corner, and face-sharing NiCe2YMg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to three Mg, one Ce, two equivalent Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCeY2Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form NiY3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiY3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Ce, and six Ni atoms to form NiCe3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiCe3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226870
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; CeY(MgNi4)2; Ce-Mg-Ni-Y
OSTI Identifier:
1740620
DOI:
https://doi.org/10.17188/1740620

Citation Formats

The Materials Project. Materials Data on CeY(MgNi4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740620.
The Materials Project. Materials Data on CeY(MgNi4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740620
The Materials Project. 2020. "Materials Data on CeY(MgNi4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740620. https://www.osti.gov/servlets/purl/1740620. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1740620,
title = {Materials Data on CeY(MgNi4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeY(MgNi4)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Ce, three equivalent Y, and twelve Ni atoms. The Mg–Ce bond length is 3.04 Å. All Mg–Y bond lengths are 3.02 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Ni atoms. All Mg–Ce bond lengths are 3.03 Å. The Mg–Y bond length is 3.02 Å. There are six shorter (2.89 Å) and six longer (2.90 Å) Mg–Ni bond lengths. Ce is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Ce–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. All Y–Ni bond lengths are 2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mg, two equivalent Ce, one Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCe2YMg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to three Mg, one Ce, two equivalent Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCeY2Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form NiY3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiY3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Ce, and six Ni atoms to form NiCe3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiCe3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra.},
doi = {10.17188/1740620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}