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Title: Materials Data on CaCeMg6 by Materials Project

Abstract

CaMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form distorted CaCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with six equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.26–3.48 Å. Both Ca–Ce bond lengths are 3.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.36 Å. There are one shorter (3.28 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Ca, five Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.51 Å. Both Mg–Ce bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ca and six Mg atoms. In the fourthmore » Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.47 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form distorted CeCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with six equivalent CeCa2Mg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1099117
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; CaCeMg6; Ca-Ce-Mg
OSTI Identifier:
1687814
DOI:
https://doi.org/10.17188/1687814

Citation Formats

The Materials Project. Materials Data on CaCeMg6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687814.
The Materials Project. Materials Data on CaCeMg6 by Materials Project. United States. doi:https://doi.org/10.17188/1687814
The Materials Project. 2020. "Materials Data on CaCeMg6 by Materials Project". United States. doi:https://doi.org/10.17188/1687814. https://www.osti.gov/servlets/purl/1687814. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1687814,
title = {Materials Data on CaCeMg6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form distorted CaCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with six equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.26–3.48 Å. Both Ca–Ce bond lengths are 3.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.36 Å. There are one shorter (3.28 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Ca, five Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.51 Å. Both Mg–Ce bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ca and six Mg atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.47 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form distorted CeCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with six equivalent CeCa2Mg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra.},
doi = {10.17188/1687814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}