U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3H(SO4)2 by Materials Project
Abstract
K3H(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.84 Å) and four longer (2.87 Å) K–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224023
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K3H(SO4)2; H-K-O-S
- OSTI Identifier:
- 1707268
- DOI:
- https://doi.org/10.17188/1707268
Citation Formats
The Materials Project. Materials Data on K3H(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1707268.
The Materials Project. Materials Data on K3H(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707268
The Materials Project. 2020.
"Materials Data on K3H(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707268. https://www.osti.gov/servlets/purl/1707268. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707268,
title = {Materials Data on K3H(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3H(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.84 Å) and four longer (2.87 Å) K–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom.},
doi = {10.17188/1707268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}