Cm. Freeman et al., INORGANIC CRYSTAL-STRUCTURE PREDICTION USING SIMPLIFIED POTENTIALS AND EXPERIMENTAL UNIT CELLS - APPLICATION TO THE POLYMORPHS OF TITANIUM-DIOXIDE, Journal of materials chemistry, 3(5), 1993, pp. 531-535
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.