U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSiO3 by Materials Project
Abstract
CaSiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.49–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are four shorter (2.44 Å) and eight longer (2.61 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are eight shorter (2.49 Å) and four longer (2.67 Å) Ca–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-4853
- 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:
- 1208444
- DOI:
- https://doi.org/10.17188/1208444
Citation Formats
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1208444.
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1208444
The Materials Project. 2020.
"Materials Data on CaSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1208444. https://www.osti.gov/servlets/purl/1208444. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1208444,
title = {Materials Data on CaSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.49–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are four shorter (2.44 Å) and eight longer (2.61 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are eight shorter (2.49 Å) and four longer (2.67 Å) Ca–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is two shorter (1.80 Å) and four longer (1.81 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1208444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}