Materials Data on Ce(TiAl10)2 by Materials Project
Ti2Al20Ce crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.24 Å) Ce–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlCeTiAl10 cuboctahedra, and faces with six equivalent AlCeTiAl10 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Ce, one Ti, and ten Al atoms to form distorted AlCeTiAl10 cuboctahedra that share corners with fifteen equivalent AlCeTiAl10 cuboctahedra, edges with two equivalent AlCeTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlCeTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms.
- 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:
- 1273844
- Report Number(s):
- mp-567387
- Country of Publication:
- United States
- Language:
- English
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