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Title: Materials Data on Ba2TaBiO6 by Materials Project

Abstract

Ba2BiTaO6 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 TaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.34 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-552200
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; Ba2TaBiO6; Ba-Bi-O-Ta
OSTI Identifier:
1267564
DOI:
10.17188/1267564

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2TaBiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267564.
Persson, Kristin, & Project, Materials. Materials Data on Ba2TaBiO6 by Materials Project. United States. doi:10.17188/1267564.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2TaBiO6 by Materials Project". United States. doi:10.17188/1267564. https://www.osti.gov/servlets/purl/1267564. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267564,
title = {Materials Data on Ba2TaBiO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2BiTaO6 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 TaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.34 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom.},
doi = {10.17188/1267564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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