Materials Data on CeMg2 by Materials Project

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

DOI:https://doi.org/10.17188/1727996· OSTI ID:1727996

CeMg2 is Magnesium-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 eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with three equivalent CeCe6Mg6 cuboctahedra, edges with fifteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.22 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with seven equivalent MgCe4Mg8 cuboctahedra, edges with eleven equivalent CeCe6Mg6 cuboctahedra, faces with four equivalent CeCe6Mg6 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.51 Å. Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with four equivalent CeCe6Mg6 cuboctahedra, edges with fourteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 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: 1727996
• Report Number(s): mp-1039357
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
CeMg2
crystal structure