U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaBiO3 by Materials Project
Abstract
BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.27 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
- Publication Date:
- Other Number(s):
- mp-23438
- 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-Bi-O; BaBiO3; crystal structure
- OSTI Identifier:
- 1199511
- DOI:
- https://doi.org/10.17188/1199511
Citation Formats
Materials Data on BaBiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199511.
Materials Data on BaBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1199511
2020.
"Materials Data on BaBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1199511. https://www.osti.gov/servlets/purl/1199511. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1199511,
title = {Materials Data on BaBiO3 by Materials Project},
abstractNote = {BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.27 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1199511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}