Materials Data on Ca3Al2(SiO4)3 by Materials Project
Abstract
Ca3Al2Si3O12 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.52 Å) Ca–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.94 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6008
- 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(SiO4)3; Al-Ca-O-Si
- OSTI Identifier:
- 1277308
- DOI:
- https://doi.org/10.17188/1277308
Citation Formats
The Materials Project. Materials Data on Ca3Al2(SiO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277308.
The Materials Project. Materials Data on Ca3Al2(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1277308
The Materials Project. 2020.
"Materials Data on Ca3Al2(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1277308. https://www.osti.gov/servlets/purl/1277308. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277308,
title = {Materials Data on Ca3Al2(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Al2Si3O12 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.52 Å) Ca–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.94 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1277308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}