Materials Data on Ce(MnAl2)4 by Materials Project
CeMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Ce–Mn bond lengths are 3.38 Å. There are four shorter (3.01 Å) and eight longer (3.27 Å) Ce–Al bond lengths. Mn is bonded to two equivalent Ce, two equivalent Mn, and eight Al atoms to form distorted MnCe2Mn2Al8 cuboctahedra that share corners with eight equivalent AlCe2Mn4Al6 cuboctahedra, corners with ten equivalent MnCe2Mn2Al8 cuboctahedra, edges with four equivalent MnCe2Mn2Al8 cuboctahedra, edges with four equivalent AlCe2Mn4Al6 cuboctahedra, faces with six equivalent MnCe2Mn2Al8 cuboctahedra, and faces with eight equivalent AlCe2Mn4Al6 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. There are four shorter (2.57 Å) and four longer (2.68 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ce, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.83 Å. In the second Al site, Al is bonded to two equivalent Ce, four equivalent Mn, and six Al atoms to form distorted AlCe2Mn4Al6 cuboctahedra that share corners with eight equivalent MnCe2Mn2Al8 cuboctahedra, corners with ten equivalent AlCe2Mn4Al6 cuboctahedra, edges with three equivalent AlCe2Mn4Al6 cuboctahedra, edges with four equivalent MnCe2Mn2Al8 cuboctahedra, faces with seven equivalent AlCe2Mn4Al6 cuboctahedra, and faces with eight equivalent MnCe2Mn2Al8 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1191898
- Report Number(s):
- mp-16487
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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