Materials Data on CeMg3 by Materials Project

Dataset · Wed Oct 17 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1672009· OSTI ID:1672009

Mg3Ce is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCe6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.20 Å) Mg–Mg 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 eighteen equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. All Mg–Ce bond lengths are 3.48 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ce–Ce bond lengths are 3.17 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: 1672009
• Report Number(s): mp-1038878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg
CeMg3
crystal structure