U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H2SO4 by Materials Project
Abstract
H2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H2SO4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-24172
- 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-S; H2SO4; crystal structure
- OSTI Identifier:
- 1199958
- DOI:
- https://doi.org/10.17188/1199958
Citation Formats
Materials Data on H2SO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199958.
Materials Data on H2SO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199958
2020.
"Materials Data on H2SO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199958. https://www.osti.gov/servlets/purl/1199958. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1199958,
title = {Materials Data on H2SO4 by Materials Project},
abstractNote = {H2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H2SO4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom.},
doi = {10.17188/1199958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 04:00:00 UTC 2020},
month = {Wed Jul 15 04:00:00 UTC 2020}
}