INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF TITANIUM-DIOXIDE

The use of lattice energy minimization techniques to generate the stru ctures of titanium dioxide polymorphs is demonstrated, given cell dime nsions and contents without symmetry or geometry assumptions. The meth od yields the structures of rutile, anatase and brookite and, addition ally, the TiO2(II) structure. Combine with cell data from, for example , powder diffraction, the procedure will be of value in crystal struct ure solution.