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Title: Materials Data on BaLaTaZnO6 by Materials Project

Abstract

LaBaZnTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.89 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All La–O bond lengths are 2.89 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ZnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengthsmore » are 2.09 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ta5+, and one Zn2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-42054
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; BaLaTaZnO6; Ba-La-O-Ta-Zn
OSTI Identifier:
1207959
DOI:
10.17188/1207959

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaLaTaZnO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207959.
Persson, Kristin, & Project, Materials. Materials Data on BaLaTaZnO6 by Materials Project. United States. doi:10.17188/1207959.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaLaTaZnO6 by Materials Project". United States. doi:10.17188/1207959. https://www.osti.gov/servlets/purl/1207959. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1207959,
title = {Materials Data on BaLaTaZnO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LaBaZnTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.89 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent ZnO6 octahedra. All La–O bond lengths are 2.89 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ZnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ta5+, and one Zn2+ atom.},
doi = {10.17188/1207959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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