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

Title: Materials Data on H7BrO3 by Materials Project

Abstract

H7O3Br is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 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 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.02 Å. The H–Br bond length is 2.15 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 (1.39 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three 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. Br1- is bonded in a single-bond geometry to one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625560
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; H7BrO3; Br-H-O
OSTI Identifier:
1278417
DOI:
10.17188/1278417

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H7BrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278417.
Persson, Kristin, & Project, Materials. Materials Data on H7BrO3 by Materials Project. United States. doi:10.17188/1278417.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H7BrO3 by Materials Project". United States. doi:10.17188/1278417. https://www.osti.gov/servlets/purl/1278417. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278417,
title = {Materials Data on H7BrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H7O3Br is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four 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 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.02 Å. The H–Br bond length is 2.15 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 (1.39 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 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 0.98 Å. There are three 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. Br1- is bonded in a single-bond geometry to one H1+ atom.},
doi = {10.17188/1278417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: