U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KHSO4 by Materials Project
Abstract
KHSO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging frommore »
- Publication Date:
- Other Number(s):
- mp-23800
- 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-K-O-S; KHSO4; crystal structure
- OSTI Identifier:
- 1199738
- DOI:
- https://doi.org/10.17188/1199738
Citation Formats
Materials Data on KHSO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199738.
Materials Data on KHSO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199738
2020.
"Materials Data on KHSO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199738. https://www.osti.gov/servlets/purl/1199738. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199738,
title = {Materials Data on KHSO4 by Materials Project},
abstractNote = {KHSO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1199738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}