title: Relationship of crystal structure to interionic interactions in the lithium-manganese spinel oxides
abstract: Lithium manganese oxides in the form of cubic spinel phases (space group Fd3m) are formed in a LixMn3-xO4 system for rather limited values of x. Structural investigations by X-ray powder diffraction, applied to the Li-Mn-O compounds, indicate the formation of a second crystalline phase, Li2MnO3 (space group C2/m), with the increasing lithium content. Total Li+ content per unit cell and the cation distribution over a spinel lattice in LixMn3-xO4 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+, Mn3+ and Mn4+ 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.
authors.affiliation: Faculty of Chemistry, Laboratory of Magnetochemistry, Adam Mickiewicz University, Poznan, Grunwaldzka, Poland.
authors.initials: P
authors.lastname: Piszora
authors.initials: CR
authors.lastname: Catlow
authors.initials: SM
authors.lastname: Woodley
authors.initials: E
authors.lastname: Wolska