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Title: Materials Data on Ba2PrNbO6 by Materials Project

Abstract

Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-10344
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; Ba2PrNbO6; Ba-Nb-O-Pr
OSTI Identifier:
1187033
DOI:
https://doi.org/10.17188/1187033

Citation Formats

The Materials Project. Materials Data on Ba2PrNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187033.
The Materials Project. Materials Data on Ba2PrNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1187033
The Materials Project. 2020. "Materials Data on Ba2PrNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1187033. https://www.osti.gov/servlets/purl/1187033. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187033,
title = {Materials Data on Ba2PrNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.},
doi = {10.17188/1187033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}