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Updated: Apr 14, 2026

Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Mg intercalation in layered and spinel host crystal structures for Mg batteries
Alexandra Emly, Anton Van der Ven1
1‡Materials Department, University of California, Santa Barbara, California 93106-5050, United States.
Abstract:
We investigate electrochemical properties of Mg in layered and spinel intercalation compounds from first-principles using TiS2 as a model system. Our calculations predict that Mg(x)TiS2 in both the layered and spinel crystal structures exhibits sloping voltage profiles with steps at stoichiometric compositions due to Mg-vacancy ordering. Mg ions are predicted to occupy the octahedral sites in both layered and spinel TiS2 with diffusion mediated by hops between octahedral sites that pass through adjacent tetrahedral sites. Predicted migration barriers are substantially higher than typical Li-migration barriers in intercalation compounds. The migration barriers are shown to be very sensitive to lattice parameters of the host crystal structure. We also discuss the possible role of rehybridization between the transition metal and the anion in affecting migration barriers.
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