Materials Data on CeMg by Materials Project

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

DOI:https://doi.org/10.17188/1684309· OSTI ID:1684309

CeMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.46 Å) and three longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.46 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.59 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.12 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: 1684309
• Report Number(s): mp-1039765
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
CeMg
crystal structure