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Title: Materials Data on Ba4Na(BO3)3 by Materials Project

Abstract

NaBa4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom.

Publication Date:
Other Number(s):
mp-6575
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; Ba4Na(BO3)3; B-Ba-Na-O
OSTI Identifier:
1281364
DOI:
https://doi.org/10.17188/1281364

Citation Formats

The Materials Project. Materials Data on Ba4Na(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281364.
The Materials Project. Materials Data on Ba4Na(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1281364
The Materials Project. 2020. "Materials Data on Ba4Na(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1281364. https://www.osti.gov/servlets/purl/1281364. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281364,
title = {Materials Data on Ba4Na(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, four Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom.},
doi = {10.17188/1281364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}