U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Al2(SiO6)2 by Materials Project
Abstract
Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228003
- 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; Ca3Al2(SiO6)2; Al-Ca-O-Si
- OSTI Identifier:
- 1726833
- DOI:
- https://doi.org/10.17188/1726833
Citation Formats
The Materials Project. Materials Data on Ca3Al2(SiO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726833.
The Materials Project. Materials Data on Ca3Al2(SiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1726833
The Materials Project. 2020.
"Materials Data on Ca3Al2(SiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1726833. https://www.osti.gov/servlets/purl/1726833. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1726833,
title = {Materials Data on Ca3Al2(SiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom.},
doi = {10.17188/1726833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}