U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al4Cu2O7 by Materials Project
Abstract
Cu2Al4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CuAl4O7 framework. In the CuAl4O7 framework, Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with twelve equivalent AlO4 tetrahedra. All Cu–O bond lengths are 2.20 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.76 Å) and one longer (1.91 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Al3+ atoms.
- Publication Date:
- Other Number(s):
- mp-29225
- 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; Al4Cu2O7; crystal structure
- OSTI Identifier:
- 1203597
- DOI:
- https://doi.org/10.17188/1203597
Citation Formats
Materials Data on Al4Cu2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203597.
Materials Data on Al4Cu2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1203597
2020.
"Materials Data on Al4Cu2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1203597. https://www.osti.gov/servlets/purl/1203597. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1203597,
title = {Materials Data on Al4Cu2O7 by Materials Project},
abstractNote = {Cu2Al4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CuAl4O7 framework. In the CuAl4O7 framework, Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with twelve equivalent AlO4 tetrahedra. All Cu–O bond lengths are 2.20 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with six equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.76 Å) and one longer (1.91 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1203597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}