U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSiO3 by Materials Project
Abstract
BaSiO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven SiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (2.81 Å) and six longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-12958
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaSiO3; Ba-O-Si
- OSTI Identifier:
- 1189290
- DOI:
- https://doi.org/10.17188/1189290
Citation Formats
The Materials Project. Materials Data on BaSiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189290.
The Materials Project. Materials Data on BaSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1189290
The Materials Project. 2020.
"Materials Data on BaSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1189290. https://www.osti.gov/servlets/purl/1189290. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189290,
title = {Materials Data on BaSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSiO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven SiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent SiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (2.81 Å) and six longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.85 Å) and three longer (1.89 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent SiO6 octahedra. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1189290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}