U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr2SO3 by Materials Project
Abstract
Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.
- Publication Date:
- Other Number(s):
- mp-1215422
- 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; Zr2SO3; crystal structure
- OSTI Identifier:
- 1699024
- DOI:
- https://doi.org/10.17188/1699024
Citation Formats
Materials Data on Zr2SO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699024.
Materials Data on Zr2SO3 by Materials Project. United States. doi:https://doi.org/10.17188/1699024
2020.
"Materials Data on Zr2SO3 by Materials Project". United States. doi:https://doi.org/10.17188/1699024. https://www.osti.gov/servlets/purl/1699024. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1699024,
title = {Materials Data on Zr2SO3 by Materials Project},
abstractNote = {Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.},
doi = {10.17188/1699024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}