Materials Data on Zr5CuBi3 by Materials Project
Zr5CuBi3 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 Cu and five equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.74 Å. There are a spread of Zr–Bi bond distances ranging from 3.01–3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.96 Å. All Zr–Bi bond lengths are 3.12 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1726887
- Report Number(s):
- mp-1188159
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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