LITHIUM INTERCALATION IN TIO2 MODIFICATIONS

Lithium intercalation in anatase and TiO2 (B), a synthetic TiO2 polymo rph, is analyzed from approximate crystal orbital calculations. As a c onsequence of lithium incorporation, weak Ti-Ti bonding interactions a re formed in both compounds. These bonding interactions lead to one-di mensional zigzag chains in the frameworks of anatase and TiO2 (B). Ext ended Huckel 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).