Issue 1, 2004

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

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[Mn0.5Ni0.4070.093]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

Article information

Article type
Communication
Submitted
25 Sep 2003
Accepted
13 Nov 2003
First published
01 Dec 2003

J. Mater. Chem., 2004,14, 40-42

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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