U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSiO3 by Materials Project
Abstract
CaSiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-3387
- 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; CaSiO3; Ca-O-Si
- OSTI Identifier:
- 1206673
- DOI:
- https://doi.org/10.17188/1206673
Citation Formats
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206673.
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1206673
The Materials Project. 2020.
"Materials Data on CaSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1206673. https://www.osti.gov/servlets/purl/1206673. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1206673,
title = {Materials Data on CaSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1206673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}