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Title: Materials Data on Ba2YNbO6 by Materials Project

Abstract

YBa2NbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.03 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.26 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-7251
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; Ba2YNbO6; Ba-Nb-O-Y
OSTI Identifier:
1287621
DOI:
10.17188/1287621

Citation Formats

The Materials Project. Materials Data on Ba2YNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287621.
The Materials Project. Materials Data on Ba2YNbO6 by Materials Project. United States. doi:10.17188/1287621.
The Materials Project. 2020. "Materials Data on Ba2YNbO6 by Materials Project". United States. doi:10.17188/1287621. https://www.osti.gov/servlets/purl/1287621. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1287621,
title = {Materials Data on Ba2YNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {YBa2NbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.03 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.26 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Nb5+ atom.},
doi = {10.17188/1287621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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