Crystal Structure and Nuclear Density Distribution of LiCo1/3Ni1/3Mn1/3O2 Analyzed by Rietveld/Maximum Entropy Method.

The neutron powder diffraction measurement of LiCo1/3Ni1/3Mn1/3O2 was carried out and the crystal structure and scattering density distribution were analyzed by Rietveld refinement and the maximum entropy method (MEM) to estimate the Li diffusing pathway. Rietveld refinement showed that the structure was basically the same as LiCoO2: a R-3 m space group, with Li and O mainly occupying the 3 a and 6 c sites, and Co, Ni, and Mn randomly occupying the 3 b site. Approximately 4% of the Li and Ni atoms exchanged their original sites (3 a and 3 b) to occupy 3 b and 3 a, respectively. Based on MEM analyses, we surmise that Li atoms moved on the (001), (003), and (00-3) planes and diffused through the 3 a–9 e–3 a sites on these planes. [ABSTRACT FROM AUTHOR]