skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H9BrO4 by Materials Project

Abstract

H2OH7O3Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two water molecules; one water water molecule; and two H7O3Br ribbons oriented in the (1, 0, 0) direction. In each H7O3Br ribbon, there are fourteen 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 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- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.14 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.23 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to twomore » O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.13 Å. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625653
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H9BrO4; Br-H-O
OSTI Identifier:
1278438
DOI:
10.17188/1278438

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H9BrO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278438.
Persson, Kristin, & Project, Materials. Materials Data on H9BrO4 by Materials Project. United States. doi:10.17188/1278438.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on H9BrO4 by Materials Project". United States. doi:10.17188/1278438. https://www.osti.gov/servlets/purl/1278438. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1278438,
title = {Materials Data on H9BrO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H2OH7O3Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two water molecules; one water water molecule; and two H7O3Br ribbons oriented in the (1, 0, 0) direction. In each H7O3Br ribbon, there are fourteen 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 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- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.14 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.23 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.13 Å. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two H1+ atoms.},
doi = {10.17188/1278438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

Dataset:

Save / Share: