U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlCuO3 by Materials Project
Abstract
CuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.82 Å) and two longer (1.95 Å) Cu–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Cu tetrahedra.
- Publication Date:
- Other Number(s):
- mvc-15945
- 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-Cu-O; AlCuO3; crystal structure
- OSTI Identifier:
- 1319592
- DOI:
- https://doi.org/10.17188/1319592
Citation Formats
Materials Data on AlCuO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319592.
Materials Data on AlCuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319592
2020.
"Materials Data on AlCuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319592. https://www.osti.gov/servlets/purl/1319592. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1319592,
title = {Materials Data on AlCuO3 by Materials Project},
abstractNote = {CuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.82 Å) and two longer (1.95 Å) Cu–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CuO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to one Cu3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Cu tetrahedra.},
doi = {10.17188/1319592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}