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Title: Materials Data on Ba2NdNbO6 by Materials Project

Abstract

Ba2NdNbO6 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 2.73–3.10 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nd–O bond lengths are 2.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nb–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-6167
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; Ba2NdNbO6; Ba-Nb-Nd-O
OSTI Identifier:
1277894
DOI:
10.17188/1277894

Citation Formats

The Materials Project. Materials Data on Ba2NdNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277894.
The Materials Project. Materials Data on Ba2NdNbO6 by Materials Project. United States. doi:10.17188/1277894.
The Materials Project. 2020. "Materials Data on Ba2NdNbO6 by Materials Project". United States. doi:10.17188/1277894. https://www.osti.gov/servlets/purl/1277894. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1277894,
title = {Materials Data on Ba2NdNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2NdNbO6 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 2.73–3.10 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nd–O bond lengths are 2.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nb–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Nb5+ atom.},
doi = {10.17188/1277894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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