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Nach Neutronenbeugungsuntersuchungen baut sich die Titelverbin‐ dung aus [VOPOdm‐Schichten auf, zwischen die die beiden DzO‐Moleküle eingelagert sind.

Computational techniques, based on the minimization of the crystal energy with respect to atomic coordinates, are shown to predict correctly complex crystal structures; illustrations of the technique are given by application to a number of titanium and vanadium oxygen compounds. Two types of compound are considered in this initial study: the TiO2(B) and VO2 (B) structures and the titanates Na2Ti307 and Na2Ti6Oi3. In all cases the deviations of the observed structures from ideal models based on regular TiO6 octahedra are correctly reproduced by the energy-minimization techniques. The work establishes the techniques as a reliable predictive tool for structural studies of ionic and semi-ionic compounds.

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