U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Al4Si4O17 by Materials Project
Abstract
Ca2Al4Si4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are nine inequivalent O sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203830
- 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; Ca2Al4Si4O17; Al-Ca-O-Si
- OSTI Identifier:
- 1676585
- DOI:
- https://doi.org/10.17188/1676585
Citation Formats
The Materials Project. Materials Data on Ca2Al4Si4O17 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1676585.
The Materials Project. Materials Data on Ca2Al4Si4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1676585
The Materials Project. 2019.
"Materials Data on Ca2Al4Si4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1676585. https://www.osti.gov/servlets/purl/1676585. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676585,
title = {Materials Data on Ca2Al4Si4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Al4Si4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form distorted edge-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Al atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom.},
doi = {10.17188/1676585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}