Materials Data on CeMg2 by Materials Project

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

DOI:https://doi.org/10.17188/1746922· OSTI ID:1746922

CeMg2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven equivalent CeCe2Mg10 cuboctahedra, edges with eleven equivalent MgCe4Mg8 cuboctahedra, faces with six equivalent CeCe2Mg10 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.41 Å. There are four shorter (3.34 Å) and two longer (3.36 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with fifteen MgCe6Mg6 cuboctahedra, faces with eight equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.38 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eight equivalent CeCe2Mg10 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, faces with six equivalent CeCe2Mg10 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. Both Ce–Ce bond lengths are 3.19 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: 1746922
• Report Number(s): mp-1039381
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
CeMg2
crystal structure