Title: Materials Data on H9BrO4 by Materials Project

Abstract

H2OH7O3Br crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four water molecules and four H7O3Br clusters. In two of the H7O3Br clusters, 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 1.00 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 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 2.13 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+more » site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 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. Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In two of the H7O3Br clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 2.16 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. 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 trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom.« less

Publication Date:
Other Number(s):
mp-625632
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; Br-H-O; crystal structure; H9BrO4
OSTI Identifier:
1278434
DOI:
https://doi.org/10.17188/1278434

Citation Formats

Materials Data on H9BrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278434.
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Materials Data on H9BrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1278434
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2020. "Materials Data on H9BrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1278434. https://www.osti.gov/servlets/purl/1278434. Pub date:Thu Apr 30 20:00:00 EDT 2020
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@article{osti_1278434,
title = {Materials Data on H9BrO4 by Materials Project},
abstractNote = {H2OH7O3Br crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four water molecules and four H7O3Br clusters. In two of the H7O3Br clusters, 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 1.00 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 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 2.13 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 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. Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In two of the H7O3Br clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 2.16 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. 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 trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom.},
doi = {10.17188/1278434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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