Materials Data on CeMg3 by Materials Project
Mg3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc 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 distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.47 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with eighteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeMg12 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra.
- 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:
- 1689119
- Report Number(s):
- mp-1094760
- Country of Publication:
- United States
- Language:
- English
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