U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSi2O5 by Materials Project
Abstract
CaSi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and corners with two equivalent SiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29755
- 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; CaSi2O5; Ca-O-Si
- OSTI Identifier:
- 1204221
- DOI:
- https://doi.org/10.17188/1204221
Citation Formats
The Materials Project. Materials Data on CaSi2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204221.
The Materials Project. Materials Data on CaSi2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1204221
The Materials Project. 2020.
"Materials Data on CaSi2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1204221. https://www.osti.gov/servlets/purl/1204221. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204221,
title = {Materials Data on CaSi2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO6 octahedra and corners with two equivalent SiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two SiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.69–1.84 Å. In the fourth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.78–1.88 Å. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.76–1.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Si4+ atoms to form distorted corner-sharing OCa2Si2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.},
doi = {10.17188/1204221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}