U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlCoO3 by Materials Project
Abstract
CoAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Co3+ and one Al3+ atom to form a mixture of edge and corner-sharing OAlCo3 tetrahedra. In the third O2- site, O2- is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3774
- 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; AlCoO3; Al-Co-O
- OSTI Identifier:
- 1320712
- DOI:
- https://doi.org/10.17188/1320712
Citation Formats
The Materials Project. Materials Data on AlCoO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320712.
The Materials Project. Materials Data on AlCoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320712
The Materials Project. 2020.
"Materials Data on AlCoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320712. https://www.osti.gov/servlets/purl/1320712. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1320712,
title = {Materials Data on AlCoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There is three shorter (1.94 Å) and three longer (2.05 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Co3+ and one Al3+ atom to form a mixture of edge and corner-sharing OAlCo3 tetrahedra. In the third O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra. In the fourth O2- site, O2- is bonded to one Co3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Co tetrahedra.},
doi = {10.17188/1320712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}