U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3SiO by Materials Project
Abstract
Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.
- Publication Date:
- Other Number(s):
- mp-755363
- 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; Ba3SiO; crystal structure
- OSTI Identifier:
- 1289959
- DOI:
- https://doi.org/10.17188/1289959
Citation Formats
Materials Data on Ba3SiO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289959.
Materials Data on Ba3SiO by Materials Project. United States. doi:https://doi.org/10.17188/1289959
2020.
"Materials Data on Ba3SiO by Materials Project". United States. doi:https://doi.org/10.17188/1289959. https://www.osti.gov/servlets/purl/1289959. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289959,
title = {Materials Data on Ba3SiO by Materials Project},
abstractNote = {Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.},
doi = {10.17188/1289959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}