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Issue 45, 2006
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Crystal structure, electron density and diffusion path of the fast-ion conductor copper iodide CuI

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Abstract

The crystal structure of copper iodide (CuI) has been studied at 300 K and 760 K using synchrotron X-ray powder diffraction data. An accurate electron density distribution of CuI has been obtained analyzing the data with a combination of the Rietveld method, a maximum-entropy method (MEM) and MEM-based pattern fitting. The MEM electron-density map of the zinc-blende type γ-CuI at 300 K indicated that the copper ions are located at the regular 4c position. It was found that the fluorite-type α-CuI at 760 K has a large spatial distribution of copper ions along the <111> directions around the regular 8c position and diffusion pathway of mobile copper ions along the <100> direction. These features are responsible for the high ionic conductivity of α-CuI. The electron-density maps of CuI at 300 K and 760 K also show covalent bonding between the copper and iodine atoms.

Graphical abstract: Crystal structure, electron density and diffusion path of the fast-ion conductor copper iodide CuI

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Publication details

The article was received on 14 Jul 2006, accepted on 25 Sep 2006 and first published on 06 Oct 2006


Article type: Paper
DOI: 10.1039/B610127E
Citation: J. Mater. Chem., 2006,16, 4393-4396
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    Crystal structure, electron density and diffusion path of the fast-ion conductor copper iodide CuI

    M. Yashima, Q. Xu, A. Yoshiasa and S. Wada, J. Mater. Chem., 2006, 16, 4393
    DOI: 10.1039/B610127E

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