U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSiO3 by Materials Project
Abstract
CaSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.70 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. There are nine inequivalent O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-649676
- 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:
- 1280909
- DOI:
- https://doi.org/10.17188/1280909
Citation Formats
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280909.
The Materials Project. Materials Data on CaSiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1280909
The Materials Project. 2020.
"Materials Data on CaSiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1280909. https://www.osti.gov/servlets/purl/1280909. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280909,
title = {Materials Data on CaSiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.70 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Si4+ atom.},
doi = {10.17188/1280909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}