Crystal structure and phase transitions in the uranium perovskite, Ba2SrUO6

The structure of one of the oxides proposed to be present in the grey phase of irradiated mixed oxide fuel, the double perovskite Ba2SrUO6 has been investigated from room temperature to 1300 K using synchrotron X-ray powder diffraction methods. The divalent strontium and hexavalent uranium are found to be fully ordered in the double-perovskite arrangement of alternating octahedra sharing corner oxygen atoms. At room temperature Ba2SrUO6 adopts a monoclinic structure in space group P21/n. Heating to above 900 K induces a first order transition to a rhombohedral structure, and further heating to above 1200 K results in a continuous transition to a cubic structure. The sequence of structures is associated with the progressive loss of cooperative tilting of the corner sharing SrO6 and UO6 octahedra.