U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlCuO3 by Materials Project
Abstract
CuAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-776172
- 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:
- 1304165
- DOI:
- https://doi.org/10.17188/1304165
Citation Formats
The Materials Project. Materials Data on AlCuO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304165.
The Materials Project. Materials Data on AlCuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1304165
The Materials Project. 2020.
"Materials Data on AlCuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1304165. https://www.osti.gov/servlets/purl/1304165. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304165,
title = {Materials Data on AlCuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1304165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}