U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSiO3 by Materials Project
Abstract
BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
- Publication Date:
- Other Number(s):
- mp-7339
- 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-Si; BaSiO3; crystal structure
- OSTI Identifier:
- 1282194
- DOI:
- https://doi.org/10.17188/1282194
Citation Formats
Materials Data on BaSiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282194.
Materials Data on BaSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1282194
2020.
"Materials Data on BaSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1282194. https://www.osti.gov/servlets/purl/1282194. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282194,
title = {Materials Data on BaSiO3 by Materials Project},
abstractNote = {BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1282194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}