U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaH4BrO2 by Materials Project
Abstract
NaH4O2Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Br sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Na–Br bond lengths. There are four 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 0.98 Å. In the fourth 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 distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-23674
- 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-H-Na-O; crystal structure; NaH4BrO2
- OSTI Identifier:
- 1199654
- DOI:
- https://doi.org/10.17188/1199654
Citation Formats
Materials Data on NaH4BrO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199654.
Materials Data on NaH4BrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1199654
2020.
"Materials Data on NaH4BrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1199654. https://www.osti.gov/servlets/purl/1199654. Pub date:Fri Jul 17 20:00:00 EDT 2020
@article{osti_1199654,
title = {Materials Data on NaH4BrO2 by Materials Project},
abstractNote = {NaH4O2Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Br sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing NaBr2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Na–Br bond lengths. There are four 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 0.98 Å. In the fourth 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 distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms.},
doi = {10.17188/1199654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}