Materials Data on Al2(Zn13Pd3)3 by Materials Project
Al2(Pd3Zn13)3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.62–2.81 Å. In the second Pd site, Pd is bonded to twelve Zn atoms to form face-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.63–2.78 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to nine Zn and two equivalent Al atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.85 Å. Both Pd–Al bond lengths are 2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.60–2.80 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Pd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.06 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.75 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and eight Zn atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd and six Zn atoms. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Pd and nine Zn atoms. All Zn–Zn bond lengths are 2.79 Å. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. There are one shorter (2.64 Å) and two longer (2.89 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pd and nine Zn atoms. There are three shorter (2.67 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and three Zn atoms. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Pd and nine Zn atoms. Al is bonded in a 3-coordinate geometry to three 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:
- 1717195
- Report Number(s):
- mp-1215020
- Country of Publication:
- United States
- Language:
- English
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