Crystal Structure and Condction Path Analysis of Li(Co_1/3Ni_1/3Mn_1/3)O₂ by Neutron Powder Diffraction

Abstract

The crystal structure and the neutron scattering length density maps of LiCo_1/3Ni_1/3Mn_1/3O₂were studied by the Rietveld method and the maximum entropy method using the neutron powder diffraction. The crystal structure could be refined with the space group, R-3m. Though Li, (Co, Ni, Mn) and O atoms were mainly occupied at 3a, 3b and 6c sites, 3.8% of 3a site was substituted by Ni atom. According to the neutron scattering length density maps obtained by MEM, it is assumed that the Li atom was diffused through the 3a-9c-3a sites