Abstract
The crystal structure and the high temperature behaviour of the β′ phase in the Mg-Zr-O-N system have been investigated by powder neutron diffraction. It crystallizes isostructurally to Zr 5Sc 2O 13 (rhombohedrally distorted fluorite-type structure) and can be described by a stacking of Bevan clusters (A 7X 12) and A 7X 14 units along the hexagonal c-axis. In agreement with Pauling's 2nd rule, there are clear indications of N/O ordering with nitrogen occupying mainly the anion position coordinating the central atom of the Bevan cluster. At ~960°C, the β′ phase shows a first order transition, basically of an order-disorder type of the anion vacancies, to a fluorite-like structure. Detailed analysis of the Debye-Waller factors and the diffuse scattering show many similarities to cation doped zirconia materials. The local short range order of the high temperature phase is related to the structural features of the β′ structure. From this study, nitrogen containing zirconia seems to be a promising material for a high temperature super-ionic conductor.
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