Materials Data on Zr5AgSb3 by Materials Project
Zr5AgSb3 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 in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ag and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrAg2Sb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.88 Å. There are three shorter (2.98 Å) and two longer (3.06 Å) Zr–Sb bond lengths. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 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:
- 1676795
- Report Number(s):
- mp-1190110
- Country of Publication:
- United States
- Language:
- English
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