U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr(SO4)2 by Materials Project
Abstract
Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2-more »
- Publication Date:
- Other Number(s):
- mp-4325
- 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; crystal structure; O-S-Zr; Zr(SO4)2
- OSTI Identifier:
- 1208074
- DOI:
- https://doi.org/10.17188/1208074
Citation Formats
Materials Data on Zr(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208074.
Materials Data on Zr(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1208074
2020.
"Materials Data on Zr(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1208074. https://www.osti.gov/servlets/purl/1208074. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1208074,
title = {Materials Data on Zr(SO4)2 by Materials Project},
abstractNote = {Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom.},
doi = {10.17188/1208074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}