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Title: Materials Data on BaNb2O6 by Materials Project

Abstract

BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640553
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; BaNb2O6; Ba-Nb-O
OSTI Identifier:
1279944
DOI:
10.17188/1279944

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaNb2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279944.
Persson, Kristin, & Project, Materials. Materials Data on BaNb2O6 by Materials Project. United States. doi:10.17188/1279944.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaNb2O6 by Materials Project". United States. doi:10.17188/1279944. https://www.osti.gov/servlets/purl/1279944. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1279944,
title = {Materials Data on BaNb2O6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaNb2O6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.83 Å) and two longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1279944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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