U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3SiO by Materials Project
Abstract
Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.
- Publication Date:
- Other Number(s):
- mp-1183521
- 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; Ca-O-Si; Ca3SiO; crystal structure
- OSTI Identifier:
- 1677327
- DOI:
- https://doi.org/10.17188/1677327
Citation Formats
Materials Data on Ca3SiO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677327.
Materials Data on Ca3SiO by Materials Project. United States. doi:https://doi.org/10.17188/1677327
2020.
"Materials Data on Ca3SiO by Materials Project". United States. doi:https://doi.org/10.17188/1677327. https://www.osti.gov/servlets/purl/1677327. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677327,
title = {Materials Data on Ca3SiO by Materials Project},
abstractNote = {Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.},
doi = {10.17188/1677327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}