Fig. 1. A polyhedral representation of four unit cells of the structure of anatase.

Fig. 2. A polyhedral representation of eight unit cells of the structure of rutile.

Fig. 3. The predicted structure of the new phase at x=0.75 with an isovalue surface of the spin density. Titanium ions are shown in magenta, oxygen in red and lithium ions in pink. The blue surface corresponds to the isovalue surface of the spin density.

Fig. 4. The primitive unit cell of the predicted structure with composition Li_0.5TiO₂ with an isovalue surface of the spin density. Colors as in Fig. 3.

Fig. 5. An isosurface value of the spin density for a tetragonal structure of anatase containing two extra electrons. Note that this is a metastable state. Colors for ions as in Fig. 3. The blue and green surfaces correspond isovalues of the spin up and spin down density, respectively.

Fig. 6. An isovalue surface of the spin density for Li_0.125TiO₂. Colors as in Fig. 3.

Predicted fractional coordinates of a new phase of Li_0.75TiO₂