Materials Data on Zr5Sn3S by Materials Project
Zr5Sn3S 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 Sn atoms. All Zr–Sn bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent S atoms. There are three shorter (3.00 Å) and two longer (3.26 Å) Zr–Sn bond lengths. Both Zr–S bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. S is bonded to six equivalent Zr atoms to form face-sharing SZr6 octahedra.
- 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:
- 1730438
- Report Number(s):
- mp-1189510
- Country of Publication:
- United States
- Language:
- English
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