U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlCuO3 by Materials Project
Abstract
CuAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.84 Å) and four longer (1.85 Å) Cu–O bond length. Al3+ is bonded to twelve O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.62 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-15239
- 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; AlCuO3; Al-Cu-O
- OSTI Identifier:
- 1319422
- DOI:
- https://doi.org/10.17188/1319422
Citation Formats
The Materials Project. Materials Data on AlCuO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319422.
The Materials Project. Materials Data on AlCuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319422
The Materials Project. 2020.
"Materials Data on AlCuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319422. https://www.osti.gov/servlets/purl/1319422. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1319422,
title = {Materials Data on AlCuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.84 Å) and four longer (1.85 Å) Cu–O bond length. Al3+ is bonded to twelve O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.62 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms.},
doi = {10.17188/1319422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2020},
month = {Fri Jul 24 00:00:00 EDT 2020}
}