U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2SiO4 by Materials Project
Abstract
Ca2SiO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.08–2.91 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.23 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.63 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom.
- Publication Date:
- Other Number(s):
- mp-1019562
- 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; Ca2SiO4; crystal structure
- OSTI Identifier:
- 1350831
- DOI:
- https://doi.org/10.17188/1350831
Citation Formats
Materials Data on Ca2SiO4 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1350831.
Materials Data on Ca2SiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1350831
2017.
"Materials Data on Ca2SiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1350831. https://www.osti.gov/servlets/purl/1350831. Pub date:Mon Jul 24 00:00:00 EDT 2017
@article{osti_1350831,
title = {Materials Data on Ca2SiO4 by Materials Project},
abstractNote = {Ca2SiO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.08–2.91 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.23 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.63 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom.},
doi = {10.17188/1350831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}