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Title: Materials Data on Ba2ScTaO6 by Materials Project

Abstract

Ba2ScTaO6 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 ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.94 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 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 Sc–O bond lengths are 2.14 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Ta5+ atom.

Publication Date:
Other Number(s):
mp-1205823
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; Ba2ScTaO6; Ba-O-Sc-Ta
OSTI Identifier:
1677844
DOI:
https://doi.org/10.17188/1677844

Citation Formats

The Materials Project. Materials Data on Ba2ScTaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677844.
The Materials Project. Materials Data on Ba2ScTaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1677844
The Materials Project. 2020. "Materials Data on Ba2ScTaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1677844. https://www.osti.gov/servlets/purl/1677844. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1677844,
title = {Materials Data on Ba2ScTaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ScTaO6 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 ScO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.94 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 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 Sc–O bond lengths are 2.14 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Ta5+ atom.},
doi = {10.17188/1677844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}