U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaH12(BrO3)2 by Materials Project
Abstract
Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.
- Publication Date:
- Other Number(s):
- mp-24044
- 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-Ca-H-O; CaH12(BrO3)2; crystal structure
- OSTI Identifier:
- 1199879
- DOI:
- https://doi.org/10.17188/1199879
Citation Formats
Materials Data on CaH12(BrO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199879.
Materials Data on CaH12(BrO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199879
2020.
"Materials Data on CaH12(BrO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199879. https://www.osti.gov/servlets/purl/1199879. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199879,
title = {Materials Data on CaH12(BrO3)2 by Materials Project},
abstractNote = {Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.},
doi = {10.17188/1199879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}