STRUCTURAL MODELING OF VANADIUM PENTOXIDE

Computational techniques, based on the minimization of the crystal ene rgy with respect to atomic coordinates, are shown to predict correctly the complexity of the V2O5 crystal structure. Two main types of poten tial are derived, both fitted to the experimentally determined structu re. One is based on integral ionic charges, the other uses partial cha rges. In all cases the deviations of the observed structures from the ideal model based on regular VO6 octahedra is correctly reproduced by the energy-minimization techniques. We also qualitatively reproduce so me of the important macroscogic properties of this material.