Lithium intercalation in TiO₂ modifications

Abstract

Lithium intercalation in anatase and TiO₂ (B), a synthetic TiO₂ polymorph, is analyzed from approximate crystal orbital calculations. As a consequence of lithium incorporation, weak Ti–Ti bonding interactions are formed in both compounds. These bonding interactions lead to one-dimensional zigzag chains in the frameworks of anatase and TiO₂ (B). Extended Hückel calculations show that a small distortion of the anatase network is required to achieve Ti–Ti bonds, whereas such a distortion is not necessary in TiO₂ (B).

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