U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlH10SO9F by Materials Project
Abstract
AlH10SO9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–1.92 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Al–O bond length. Both Al–F bond lengths are 1.77 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms.more »
- Publication Date:
- Other Number(s):
- mp-730446
- 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; Al-F-H-O-S; AlH10SO9F; crystal structure
- OSTI Identifier:
- 1287655
- DOI:
- https://doi.org/10.17188/1287655
Citation Formats
Materials Data on AlH10SO9F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287655.
Materials Data on AlH10SO9F by Materials Project. United States. doi:https://doi.org/10.17188/1287655
2020.
"Materials Data on AlH10SO9F by Materials Project". United States. doi:https://doi.org/10.17188/1287655. https://www.osti.gov/servlets/purl/1287655. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287655,
title = {Materials Data on AlH10SO9F by Materials Project},
abstractNote = {AlH10SO9F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–1.92 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Al–O bond length. Both Al–F bond lengths are 1.77 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.49 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the tenth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. F1- is bonded in a bent 150 degrees geometry to one Al3+ and one H1+ atom.},
doi = {10.17188/1287655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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