Inorganic crystal structure prediction using simplified potentials and experimental unit cells: application to the polymorphs of titanium dioxide

Abstract

The use of lattice energy minimization techniques to generate the structures of titanium dioxide polymorphs is demonstrated, given cell dimensions and contents without symmetry or geometry assumptions. The method yields the structures of rutile, anatase and brookite and, additionally, the TiO₂(II) structure. Combined with cell data from, for example, powder diffraction, the procedure will be of value in crystal structure solution.