U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H7BrO3 by Materials Project
Abstract
H2OH7O3H5(OBr)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one water molecule, one H5(OBr)2 cluster, and one H7O3 cluster. In the H5(OBr)2 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.10 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. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-625583
- 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; H7BrO3; Br-H-O
- OSTI Identifier:
- 1278423
- DOI:
- https://doi.org/10.17188/1278423
Citation Formats
The Materials Project. Materials Data on H7BrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278423.
The Materials Project. Materials Data on H7BrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1278423
The Materials Project. 2020.
"Materials Data on H7BrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1278423. https://www.osti.gov/servlets/purl/1278423. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278423,
title = {Materials Data on H7BrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {H2OH7O3H5(OBr)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one water molecule, one H5(OBr)2 cluster, and one H7O3 cluster. In the H5(OBr)2 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.10 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. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.35 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one H1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the H7O3 cluster, there are seven 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1278423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}