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 A, b = 2.852 A, c = 5.090 A, 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.
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