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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-23674
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; NaH4BrO2; Br-H-Na-O
OSTI Identifier:
1199654
DOI:
https://doi.org/10.17188/1199654

Citation Formats

The Materials Project. Materials Data on NaH4BrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199654.
The Materials Project. Materials Data on NaH4BrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1199654
The Materials Project. 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:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1199654,
title = {Materials Data on NaH4BrO2 by Materials Project},
author = {The 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}
}