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Issue 1, 2004
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Structural determination of Li1−yNi0.5Mn0.5O2 (y = 0.5) using a combination of Rietveld analysis and the maximum entropy method

Hironori Kobayashi,*a  Yoshinori Arachi,b  Hiroyuki Kageyamaa  and  Kuniaki Tatsumia 
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* Corresponding authors

a Special Division of Green Life Technology, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Japan
E-mail: hironori-kobayashi@aist.go.jp
Fax: +81-72-751-9609
Tel: +81-72-751-9649

b Unit of Chemistry, Faculty of Engineering, Kansai University, 3-3-35 Yamate-chuo, Suita, Japan

Abstract

The crystal structures and electron density distributions of the layered oxide Li1−yNi0.5Mn0.5O2 (y = 0.5) were studied using a combination of Rietveld analysis of high-resolution synchrotron powder X-ray diffraction data and the maximum entropy method (MEM). Structural analysis revealed that Li1−yNi0.5Mn0.5O2 (y = 0.5) has the lattice parameters a = 4.934 Å, b = 2.852 Å, c = 5.090 Å, β = 108.8° and adopts the space group C2/m. The chemical formula can be expressed as [Ni0.0815]2a{Li0.5Ni0.0115}4i[Mn0.5Ni0.407□0.093]2dO2. The electron density map obtained using MEM clearly shows that most of the Li ions migrate from the octahedral 2a site to the tetrahedral 4i site during Li de-intercalation.

Graphical abstract: Structural determination of Li1−yNi0.5Mn0.5O2 (y = 0.5) using a combination of Rietveld analysis and the maximum entropy method

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Publication details

The article was received on 25 Sep 2003, accepted on 13 Nov 2003 and first published on 01 Dec 2003


Article type: Communication
DOI: 10.1039/B311827D
Citation: J. Mater. Chem., 2004,14, 40-42
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    Structural determination of Li1−yNi0.5Mn0.5O2 (y = 0.5) using a combination of Rietveld analysis and the maximum entropy method

    H. Kobayashi, Y. Arachi, H. Kageyama and K. Tatsumi, J. Mater. Chem., 2004, 14, 40
    DOI: 10.1039/B311827D

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