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Title: Materials Data on Al(CuO2)2 by Materials Project

Abstract

Al(CuO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu+2.50+ and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-4135
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; Al(CuO2)2; Al-Cu-O
OSTI Identifier:
1320865
DOI:
https://doi.org/10.17188/1320865

Citation Formats

The Materials Project. Materials Data on Al(CuO2)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1320865.
The Materials Project. Materials Data on Al(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1320865
The Materials Project. 2014. "Materials Data on Al(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1320865. https://www.osti.gov/servlets/purl/1320865. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1320865,
title = {Materials Data on Al(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Al(CuO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu+2.50+ and one Al3+ atom.},
doi = {10.17188/1320865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}