U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiAlO3 by Materials Project
Abstract
AlTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.10 Å) Ti–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to one Ti3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-13964
- 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; TiAlO3; Al-O-Ti
- OSTI Identifier:
- 1319007
- DOI:
- https://doi.org/10.17188/1319007
Citation Formats
The Materials Project. Materials Data on TiAlO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319007.
The Materials Project. Materials Data on TiAlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319007
The Materials Project. 2020.
"Materials Data on TiAlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319007. https://www.osti.gov/servlets/purl/1319007. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1319007,
title = {Materials Data on TiAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {AlTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.10 Å) Ti–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to one Ti3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.},
doi = {10.17188/1319007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}