U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr3SO9 by Materials Project
Abstract
Zr3SO9 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr3SO9 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.
- Publication Date:
- Other Number(s):
- mp-28620
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-S-Zr; Zr3SO9; crystal structure
- OSTI Identifier:
- 1202712
- DOI:
- https://doi.org/10.17188/1202712
Citation Formats
Materials Data on Zr3SO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202712.
Materials Data on Zr3SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1202712
2020.
"Materials Data on Zr3SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1202712. https://www.osti.gov/servlets/purl/1202712. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202712,
title = {Materials Data on Zr3SO9 by Materials Project},
abstractNote = {Zr3SO9 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr3SO9 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1202712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}