U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsHSO4 by Materials Project
Abstract
CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.42 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
- Publication Date:
- Other Number(s):
- mp-540981
- 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; Cs-H-O-S; CsHSO4
- OSTI Identifier:
- 1264891
- DOI:
- https://doi.org/10.17188/1264891
Citation Formats
Materials Data on CsHSO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264891.
Materials Data on CsHSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1264891
2020.
"Materials Data on CsHSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1264891. https://www.osti.gov/servlets/purl/1264891. Pub date:Sun Jul 19 20:00:00 EDT 2020
@article{osti_1264891,
title = {Materials Data on CsHSO4 by Materials Project},
abstractNote = {CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.42 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.},
doi = {10.17188/1264891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}