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Title: Materials Data on Ba3Nb2O8 by Materials Project

Abstract

Ba3Nb2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-542201
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; Ba3Nb2O8; Ba-Nb-O
OSTI Identifier:
1266457
DOI:
https://doi.org/10.17188/1266457

Citation Formats

The Materials Project. Materials Data on Ba3Nb2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266457.
The Materials Project. Materials Data on Ba3Nb2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1266457
The Materials Project. 2020. "Materials Data on Ba3Nb2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1266457. https://www.osti.gov/servlets/purl/1266457. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266457,
title = {Materials Data on Ba3Nb2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Nb2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Nb5+ atom.},
doi = {10.17188/1266457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}