Materials Data on Ce3Mg by Materials Project

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

DOI:https://doi.org/10.17188/1736463· OSTI ID:1736463

MgCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with four equivalent MgCe12 cuboctahedra, corners with eight equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.40 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with eight equivalent MgCe12 cuboctahedra, edges with twenty-four CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.36 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: 1736463
• Report Number(s): mp-1038790
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
Ce3Mg
crystal structure