Abstract
Lithium manganese oxides in the form of cubic spinel phases (space group Fd3m) are formed in a Li x Mn 3− x O 4 system for rather limited values of x. Structural investigations by X-ray powder diffraction, applied to the LiMnO compounds, indicate the formation of a second crystalline phase, Li 2MnO 3 (space group C2/m), with the increasing lithium content. Total Li + content per unit cell and the cation distribution over a spinel lattice in Li x Mn 3− x O 4 have been studied by measurements of integrated intensities of X-ray reflections, and by structure refinement using Rietveld profile analysis. In an attempt to understand the factors affecting cation distribution in the spinel lattice, we applied the computer modelling techniques and investigated the Li +, Mn 3+ and Mn 4+ ion distribution by calculating the lattice energy, combined with energy minimisation procedures, using the General Utility Lattice Program (GULP), a program designed for simulation of ionic and semi-ionic solids, based on interatomic potential models.
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