On the tetragonality of the room-temperature ferroelectric phase of barium titanate, BaTiO3

The room-temperature phase of the important ferroelectric material barium titanate, BaTiO3, was re-investigated by single-crystal X-ray diffraction on a sample grown by the top-seeded solution growth method, with the intention of demonstrating once again that the structure has tetragonal symmetry consistent with the space-group assignment P4mm and thus resolving recent controversy in the scientific community and literature [Yoshimura, Kojima, Tokunaga, Tozaki & Koganezawa (2006). Phys. Lett. A, 353, 250-254; Yoshimura, Morioka, Kojima, Tokunaga, Koganezawa & Tozaki (2007). Phys. Lett. A, 367, 394-401]. To this end, the X-ray diffraction pattern of a small (341 mu m(3)) sample of top-seeded solution-grown BaTiO3 was measured using an Oxford Diffraction Gemini CCD diffractometer employing Mo K alpha radiation and an extended 120 mm sample-to-detector distance. More than 10(4) individual diffraction maxima observed out to a maximum resolution of 0.4 angstrom were indexed on two tetragonal lattices. These were identical to within the standard deviations on the lattice parameters and were related to each other by a single rotation of 119.7 degrees about the [11 (1) over bar] direction of the first tetragonal lattice ( the major twin component), although the actual twinning operation that explains the observed diffraction pattern both qualitatively and quantitatively is shown to be conventional 90 degrees twinning by the m[101] operation. Importantly, it is not necessary to invoke either monoclinic symmetry or a coexistence of tetragonal and monoclinic phases to explain the observed diffraction data. (C) 2009 International Union of Crystallography Printed in Singapore - all rights reserve