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Title: Materials Data on BaNb3O6 by Materials Project

Abstract

BaNb3O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. Nb+3.33+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Nb+3.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1205727
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; BaNb3O6; Ba-Nb-O
OSTI Identifier:
1663575
DOI:
https://doi.org/10.17188/1663575

Citation Formats

The Materials Project. Materials Data on BaNb3O6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663575.
The Materials Project. Materials Data on BaNb3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1663575
The Materials Project. 2019. "Materials Data on BaNb3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1663575. https://www.osti.gov/servlets/purl/1663575. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663575,
title = {Materials Data on BaNb3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNb3O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. Nb+3.33+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Nb+3.33+ atoms.},
doi = {10.17188/1663575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}