Materials Data on CeAlNi4 by Materials Project
CeNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.78–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.87 Å. Both Ni–Al bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiCe4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.44 Å. Al is bonded in a 12-coordinate geometry to eight Ni 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:
- 1754637
- Report Number(s):
- mp-1226626
- Country of Publication:
- United States
- Language:
- English
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