U.S. Department of EnergyOffice of Scientific and Technical Information
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;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-O-Sc-Ta; Ba2ScTaO6; crystal structure
- OSTI Identifier:
- 1677844
- DOI:
- https://doi.org/10.17188/1677844
Citation Formats
Materials Data on Ba2ScTaO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677844.
Materials Data on Ba2ScTaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1677844
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:Fri May 08 20:00:00 EDT 2020
@article{osti_1677844,
title = {Materials Data on Ba2ScTaO6 by 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}
}