Structure and microstructure of hexagonal Ba3Ti2RuO9 by electron diffraction and microscopy

We have used electron microscopy and diffraction to refine the structure and investigate the microstructure of Ba(3)Ti(2)RuO(9). The parent compound is hexagonal BaTiO(3) with the space group P6(3)/mmc. Using convergent-beam electron diffraction (CBED) combined with electron-sensitive image plates we have found that the space group of Ba(3)Ti(2)RuO(9) is the non-centrosymmetric group P6(3)mc at room temperature and at approximately 110 K. This is consistent with the Ru and Ti atoms occupying alternate face-sharing octahedral sites in the 0001 direction. This maintains the c-glide, but breaks the mirror normal to the c axis and consequently removes the centre of symmetry. Using powder X-ray diffraction, we have measured the lattice parameters from polycrystalline samples to be a = 5.7056 +/- 0.0005, c = 14.0093 +/- 0.0015 A at room temperature. Using high-resolution electron microscopy (HREM) we observed highly coherent, low-strain {10\bar 10} grain boundaries intersecting at 60 and 120 degrees . From CBED we deduce that adjacent grains are identical but for the relative phase of the Ti and Ru atom ordering along the c axis. HREM also revealed occasional stacking faults, normal to the c-axis.