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Relationship of crystal structure to interionic interactions in the lithium-manganese spinel oxides

Piszora, P; Catlow, CRA; Woodley, SM; Wolska, E; (2000) Relationship of crystal structure to interionic interactions in the lithium-manganese spinel oxides. In: COMPUTERS & CHEMISTRY. (pp. 609 - 613). PERGAMON-ELSEVIER SCIENCE LTD

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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. (C) 2000 Elsevier Science Ltd. All rights reserved.

Type:Proceedings paper
Title:Relationship of crystal structure to interionic interactions in the lithium-manganese spinel oxides
Event:5th Conference on Computers in Chemistry/Workshop on New Trends in Computational Methods for Large Molecular Systems
Location:SZKLARSKA, POLAND
Dates:1999-07-01 - 1999-07-06
Keywords:lithium manganese oxides, structure refinement, cation distribution, energy minimisation, lattice energy, BATTERIES, CATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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