Materials Data on Zr9S2 by Materials Project
Zr9S2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.67 Å. In the third Zr site, Zr is bonded in a bent 150 degrees geometry to one Zr and two equivalent S atoms. The Zr–Zr bond length is 3.14 Å. Both Zr–S bond lengths are 2.73 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Zr atoms. All Zr–Zr bond lengths are 3.02 Å. In the fifth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zr and two equivalent S atoms. Both Zr–S bond lengths are 2.60 Å. S is bonded in a 8-coordinate geometry to eight 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:
- 1201399
- Report Number(s):
- mp-27191
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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