U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3SrTa2O9 by Materials Project
Abstract
Ba3SrTa2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.89 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–O bond lengths are 2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-540950
- 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-Sr-Ta; Ba3SrTa2O9; crystal structure
- OSTI Identifier:
- 1264880
- DOI:
- https://doi.org/10.17188/1264880
Citation Formats
Materials Data on Ba3SrTa2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264880.
Materials Data on Ba3SrTa2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1264880
2020.
"Materials Data on Ba3SrTa2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1264880. https://www.osti.gov/servlets/purl/1264880. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1264880,
title = {Materials Data on Ba3SrTa2O9 by Materials Project},
abstractNote = {Ba3SrTa2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.89 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–O bond lengths are 2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Ta5+ atom.},
doi = {10.17188/1264880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}