U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlH18(BrO6)3 by Materials Project
Abstract
(H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are eight 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-695979
- 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; AlH18(BrO6)3; Al-Br-H-O
- OSTI Identifier:
- 1284928
- DOI:
- https://doi.org/10.17188/1284928
Citation Formats
The Materials Project. Materials Data on AlH18(BrO6)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284928.
The Materials Project. Materials Data on AlH18(BrO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1284928
The Materials Project. 2020.
"Materials Data on AlH18(BrO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1284928. https://www.osti.gov/servlets/purl/1284928. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284928,
title = {Materials Data on AlH18(BrO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(H2)2(AlH8O7Br)2(HO2)4(H2O)4H2O2(HO2Br)2(O2)2(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, two hydrogen molecules, two hydrogen peroxide molecules, two hydroxyperoxide molecules, two hypobromous acid;hydrate molecules, four water molecules, two water molecules, and two AlH8O7Br clusters. In each AlH8O7Br cluster, Al3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.99 Å. There are eight 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.41 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Br5+ atom. The O–Br bond length is 2.07 Å. Br5+ is bonded in a distorted linear geometry to two O2- atoms.},
doi = {10.17188/1284928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}