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A new phase of Li-intercalated rutile-structured titania, LixTiO2 for x=0.75, is predicted on the basis of first principles calculations. The existence of this phase has been noted in X-ray diffraction measurements but its structure has not previously been determined. The new phase has important consequences for the performance of LixTiO2 as a battery cathode material. On the basis of the computed energetics of phases at x=0.75, 0.5 and 0.25 phases, and a careful comparison of the computed and measured diffraction data, a two phase model of intercalation for 0.25 |
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