U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(BrO3)2 by Materials Project
Abstract
Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28514
- 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; Ba(BrO3)2; Ba-Br-O
- OSTI Identifier:
- 1202607
- DOI:
- https://doi.org/10.17188/1202607
Citation Formats
The Materials Project. Materials Data on Ba(BrO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202607.
The Materials Project. Materials Data on Ba(BrO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202607
The Materials Project. 2020.
"Materials Data on Ba(BrO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202607. https://www.osti.gov/servlets/purl/1202607. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202607,
title = {Materials Data on Ba(BrO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.},
doi = {10.17188/1202607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}