Abstract
The structure of the ordered double perovskite Ba 2CuUO 6 has been investigated between room temperature and 800 °C using synchrotron X-ray powder diffraction. At room temperature Ba 2CuUO 6 is tetragonal, space group I4/ m, a=8.82331(13) c=8.82330(13) Å, the structure being characterized by a large Jahn–Teller distortion of the CuO 6 octahedra and small out-of-phase tilts of the BO 6 octahedra. This Jahn–Teller distortion is also evident in the UV–Vis spectra. Analysis of the spontaneous tetragonal strain reveals a continuous ferroelastic phase transition near 420 °C. This appears to be related to the loss of the tilts whilst maintaining the Jahn–Teller distortion, so that the high temperature structure is in space group I4/ mmm.
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