U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3SiO5 by Materials Project
Abstract
Ba3SiO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (3.09 Å) Ba–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.
- Publication Date:
- Other Number(s):
- mp-7765
- 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; Ba3SiO5; crystal structure
- OSTI Identifier:
- 1304293
- DOI:
- https://doi.org/10.17188/1304293
Citation Formats
Materials Data on Ba3SiO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304293.
Materials Data on Ba3SiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1304293
2020.
"Materials Data on Ba3SiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1304293. https://www.osti.gov/servlets/purl/1304293. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1304293,
title = {Materials Data on Ba3SiO5 by Materials Project},
abstractNote = {Ba3SiO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (3.09 Å) Ba–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.},
doi = {10.17188/1304293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 04:00:00 UTC 2020},
month = {Fri Jul 17 04:00:00 UTC 2020}
}