U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrHSO5 by Materials Project
Abstract
PrHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom.
- Publication Date:
- Other Number(s):
- mp-1203810
- 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; H-O-Pr-S; PrHSO5; crystal structure
- OSTI Identifier:
- 1674481
- DOI:
- https://doi.org/10.17188/1674481
Citation Formats
Materials Data on PrHSO5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1674481.
Materials Data on PrHSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1674481
2019.
"Materials Data on PrHSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1674481. https://www.osti.gov/servlets/purl/1674481. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1674481,
title = {Materials Data on PrHSO5 by Materials Project},
abstractNote = {PrHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom.},
doi = {10.17188/1674481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}