U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaH4SO6 by Materials Project
Abstract
CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 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 one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
- Publication Date:
- Other Number(s):
- mp-23690
- 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; Ca-H-O-S; CaH4SO6; crystal structure
- OSTI Identifier:
- 1199663
- DOI:
- https://doi.org/10.17188/1199663
Citation Formats
Materials Data on CaH4SO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199663.
Materials Data on CaH4SO6 by Materials Project. United States. doi:https://doi.org/10.17188/1199663
2020.
"Materials Data on CaH4SO6 by Materials Project". United States. doi:https://doi.org/10.17188/1199663. https://www.osti.gov/servlets/purl/1199663. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199663,
title = {Materials Data on CaH4SO6 by Materials Project},
abstractNote = {CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 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 one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},
doi = {10.17188/1199663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}