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).
All Science Journal Classification (ASJC) codes
- Materials Chemistry