Materials Data on CeMg2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737055· OSTI ID:1737055

CeMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with eighteen equivalent MgCe4Mg8 cuboctahedra, edges with eight equivalent CeCe3Mg9 cuboctahedra, edges with ten MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe3Mg9 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.41 Å. All Mg–Ce bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen equivalent CeCe3Mg9 cuboctahedra, edges with eighteen MgCe4Mg8 cuboctahedra, faces with six equivalent CeCe3Mg9 cuboctahedra, and faces with fourteen MgCe4Mg8 cuboctahedra. All Mg–Ce bond lengths are 3.37 Å. Ce is bonded to nine Mg and three equivalent Ce atoms to form CeCe3Mg9 cuboctahedra that share corners with nine equivalent MgCe6Mg6 cuboctahedra, corners with nine equivalent CeCe3Mg9 cuboctahedra, edges with six equivalent CeCe3Mg9 cuboctahedra, edges with twelve equivalent MgCe4Mg8 cuboctahedra, faces with five equivalent CeCe3Mg9 cuboctahedra, and faces with fifteen MgCe4Mg8 cuboctahedra. All Ce–Ce bond lengths are 3.37 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1737055
• Report Number(s): mp-1039549
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
CeMg2
crystal structure