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Title: Materials Data on Ce2Mg17 by Materials Project

Abstract

Ce2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with fourteen MgCe2Mg10 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with two equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.99–3.16 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with fifteen MgCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with three equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Ce bond distances ranging from 3.88–3.92 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two Ce atoms. There are one shorter (3.39 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Ce bond lengths.more » In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Ce atom. The Mg–Mg bond length is 2.94 Å. The Mg–Ce bond length is 3.61 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. In the second Ce site, Ce is bonded to twenty Mg atoms to form distorted CeMg20 hexagonal bipyramids that share corners with six equivalent CeMg20 hexagonal bipyramids and faces with twenty-four MgCe2Mg10 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-680564
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; Ce2Mg17; Ce-Mg
OSTI Identifier:
1283674
DOI:
https://doi.org/10.17188/1283674

Citation Formats

The Materials Project. Materials Data on Ce2Mg17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283674.
The Materials Project. Materials Data on Ce2Mg17 by Materials Project. United States. doi:https://doi.org/10.17188/1283674
The Materials Project. 2020. "Materials Data on Ce2Mg17 by Materials Project". United States. doi:https://doi.org/10.17188/1283674. https://www.osti.gov/servlets/purl/1283674. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283674,
title = {Materials Data on Ce2Mg17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with fourteen MgCe2Mg10 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with two equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.99–3.16 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with fifteen MgCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with three equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Ce bond distances ranging from 3.88–3.92 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two Ce atoms. There are one shorter (3.39 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Ce atom. The Mg–Mg bond length is 2.94 Å. The Mg–Ce bond length is 3.61 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. In the second Ce site, Ce is bonded to twenty Mg atoms to form distorted CeMg20 hexagonal bipyramids that share corners with six equivalent CeMg20 hexagonal bipyramids and faces with twenty-four MgCe2Mg10 cuboctahedra.},
doi = {10.17188/1283674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}