Materials Data on Ce2Mg by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741522· OSTI ID:1741522

MgCe2 is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with eight CeCe12 cuboctahedra, and faces with twelve equivalent MgCe3Mg9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.26 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.25–3.44 Å. 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 MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with seven equivalent MgCe3Mg9 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.44 Å) Ce–Ce bond lengths.

• 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: 1741522
• Report Number(s): mp-1039090
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
Ce2Mg
crystal structure