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Nuclear and electron density distributions of LiMn$$_{2}$$O$$_{4}$$ analyzed by combination of Rietveld/ maximum entropy method

Igawa, Naoki   ; Kodama, Katsuaki   ; Birumachi, Atsushi; Taguchi, Tomitsugu

The nuclear and electron density distributions of LiMn$$_{2}$$O$$_{4}$$ which is one of the primitive cathode materials for secondary Li-ion batteries, were analyzed by applying Rietveld refinement and MEM to neutron and X-ray diffraction data, to estimate the Li diffusing pathway. The crystal structure of LiMn$$_{2}$$O$$_{4}$$ could be refined with the space group, ${it Fd}$-3${it m}$ in the temperature range from 240 to 573 K. The structure was transformed to ${it Fddd}$ below 240 K. The isotropic thermal displacement parameter of Li was proportional to the temperature excluding 240 to 300 K. According to the MEM analyses it was indicated that the Li ions diffuse through 8${it b}$ and 16${it e}$ around 300 K.



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