Materials Data on Zr5CdPb3 by Materials Project
Zr5CdPb3 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 six equivalent Pb atoms. All Zr–Pb bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to two equivalent Cd and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCd2Pb5 pentagonal bipyramids. Both Zr–Cd bond lengths are 2.91 Å. There are three shorter (3.04 Å) and two longer (3.15 Å) Zr–Pb bond lengths. Cd is bonded to six equivalent Zr atoms to form distorted face-sharing CdZr6 octahedra. Pb 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:
- 1714317
- Report Number(s):
- mp-1189916
- Country of Publication:
- United States
- Language:
- English
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