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Title: Materials Data on BaNaBO3 by Materials Project

Abstract

NaBaBO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.42 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.39 Å) and two longer (2.60 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom.

Publication Date:
Other Number(s):
mp-6660
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; BaNaBO3; B-Ba-Na-O
OSTI Identifier:
1281471
DOI:
10.17188/1281471

Citation Formats

The Materials Project. Materials Data on BaNaBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281471.
The Materials Project. Materials Data on BaNaBO3 by Materials Project. United States. doi:10.17188/1281471.
The Materials Project. 2020. "Materials Data on BaNaBO3 by Materials Project". United States. doi:10.17188/1281471. https://www.osti.gov/servlets/purl/1281471. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281471,
title = {Materials Data on BaNaBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaBO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.42 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.39 Å) and two longer (2.60 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom.},
doi = {10.17188/1281471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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