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Arrangement of TiO6 octahedra in relation to the unit cells in A) rutile and B) anatase. Only one chain is shown for each structure. Highlighted bonds are the O–O bonds. Copyright © 2003, Cangiani. Adapted with permission from Cangiani G. Ab Initio Study of the Properties of TiO2 Rutile and Anatase Polytypes. Lausanne, France: Faculté des sciences de base, Ecole polytechnique fédérale de Lausanne EPFL; 2003.
