U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2PaInO6 by Materials Project
Abstract
Ba2PaInO6 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 PaO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.09 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.17 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one In3+ atom.
- Publication Date:
- Other Number(s):
- mp-1206075
- 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-In-O-Pa; Ba2PaInO6; crystal structure
- OSTI Identifier:
- 1679794
- DOI:
- https://doi.org/10.17188/1679794
Citation Formats
Materials Data on Ba2PaInO6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1679794.
Materials Data on Ba2PaInO6 by Materials Project. United States. doi:https://doi.org/10.17188/1679794
2019.
"Materials Data on Ba2PaInO6 by Materials Project". United States. doi:https://doi.org/10.17188/1679794. https://www.osti.gov/servlets/purl/1679794. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1679794,
title = {Materials Data on Ba2PaInO6 by Materials Project},
abstractNote = {Ba2PaInO6 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 PaO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.09 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.17 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one In3+ atom.},
doi = {10.17188/1679794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}