U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZn2(BrO)6 by Materials Project
Abstract
CaZn(O3Br)2Zn(Br)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, four CaZn(O3Br)2 clusters, and four zinc molecules. In each CaZn(O3Br)2 cluster, Ca2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.53 Å. Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br1+ atom. The O–Br bond length is 1.79 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Br1+ is bonded in a single-bond geometry to one O2- atom.
- Publication Date:
- Other Number(s):
- mp-1214462
- 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-O-Zn; CaZn2(BrO)6; crystal structure
- OSTI Identifier:
- 1698758
- DOI:
- https://doi.org/10.17188/1698758
Citation Formats
Materials Data on CaZn2(BrO)6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1698758.
Materials Data on CaZn2(BrO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1698758
2019.
"Materials Data on CaZn2(BrO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1698758. https://www.osti.gov/servlets/purl/1698758. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1698758,
title = {Materials Data on CaZn2(BrO)6 by Materials Project},
abstractNote = {CaZn(O3Br)2Zn(Br)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, four CaZn(O3Br)2 clusters, and four zinc molecules. In each CaZn(O3Br)2 cluster, Ca2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.53 Å. Zn2+ is bonded in a single-bond geometry to one O2- atom. The Zn–O bond length is 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Br1+ atom. The O–Br bond length is 1.79 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Br1+ is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1698758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}