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Abstract
A theory of the structural phase transition in LiZn0.5Mn1.5O4 cathode material is proposed. The symmetry of the order parameter, thermodynamics, and mechanisms of formation of the atomic structure of low-symmetry ordered cubic lithium-zinc-manganese oxide spinel have been studied. The critical order parameter inducing the phase transition has been found. It is shown that the calculated LiZn0.5Mn1.5O4 structure is formed due to displacements and orderings of lithium, zinc, manganese, and oxygen atoms. Within the Landau theory of phase transitions, it is shown that the phase states may change from high-symmetry cubic disordered Fd3m phase to the low-symmetry ordered cubic P213 phase as a result of first-order phase transitions.
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