U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaAl2(SiO4)2 by Materials Project
Abstract
BaAl2Si2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.72 Å) and three longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. 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 Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.
- Publication Date:
- Other Number(s):
- mp-1019535
- 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; Al-Ba-O-Si; BaAl2(SiO4)2; crystal structure
- OSTI Identifier:
- 1350676
- DOI:
- https://doi.org/10.17188/1350676
Citation Formats
Materials Data on BaAl2(SiO4)2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1350676.
Materials Data on BaAl2(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1350676
2017.
"Materials Data on BaAl2(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1350676. https://www.osti.gov/servlets/purl/1350676. Pub date:Fri Jul 21 04:00:00 UTC 2017
@article{osti_1350676,
title = {Materials Data on BaAl2(SiO4)2 by Materials Project},
abstractNote = {BaAl2Si2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.72 Å) and three longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. 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 Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1350676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}