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Title: Materials Data on NaBrO3 by Materials Project

Abstract

NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinatemore » geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. There are four inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the third Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.« less

Publication Date:
Other Number(s):
mp-608595
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaBrO3; Br-Na-O
OSTI Identifier:
1277641
DOI:
https://doi.org/10.17188/1277641

Citation Formats

The Materials Project. Materials Data on NaBrO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1277641.
The Materials Project. Materials Data on NaBrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1277641
The Materials Project. 2019. "Materials Data on NaBrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1277641. https://www.osti.gov/servlets/purl/1277641. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1277641,
title = {Materials Data on NaBrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Br5+ atom. The O–Br bond length is 1.79 Å. There are four inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the third Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom. In the fourth Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1277641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}