Materials Data on Zr5AlSb3 by Materials Project
Zr5AlSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Al and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr 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:
- 1741737
- Report Number(s):
- mp-1106245
- Country of Publication:
- United States
- Language:
- English
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