Materials Data on BaPd5 by Materials Project
Pd5Ba crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Pd atoms. There are six shorter (3.24 Å) and twelve longer (3.57 Å) Ba–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ba and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdBa4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ba and six equivalent Pd 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:
- 1201099
- Report Number(s):
- mp-2606
- Country of Publication:
- United States
- Language:
- English
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