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Title: Materials Data on Ba2LaNbO6 by Materials Project

Abstract

Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Nb5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553281
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; Ba2LaNbO6; Ba-La-Nb-O
OSTI Identifier:
1267609
DOI:
10.17188/1267609

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2LaNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267609.
Persson, Kristin, & Project, Materials. Materials Data on Ba2LaNbO6 by Materials Project. United States. doi:10.17188/1267609.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2LaNbO6 by Materials Project". United States. doi:10.17188/1267609. https://www.osti.gov/servlets/purl/1267609. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267609,
title = {Materials Data on Ba2LaNbO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Nb5+ atom.},
doi = {10.17188/1267609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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