Materials Data on Zr5GaSn3 by Materials Project
Zr5GaSn3 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 Ga and five equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrGa2Sn5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Sn 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:
- 1205506
- Report Number(s):
- mp-31207
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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