Crystal structures of ferroelectric materials of stoichiometric SrBi2Ta2O9 (TC=300 °C) and Sr-deficient-and-Bi-excess Sr0.8Bi2.2Ta2O9 (TC=400 °C) were refined by neutron powder diffraction. Bi2O2 layer and TaO6 octahedra are considerably distorted and atomic displacements along the a axis cause ferroelectric spontaneous polarization. In Sr0.8Bi2.2Ta2O9, both Bi substitution and cation vacancies at the Sr site were revealed and a chemical composition of (Sr0.82Bi0.12)Bi2Ta2O9.0 was obtained. The calculated polarization of Sr0.8Bi2.2Ta2O9 is larger than that of the stoichiometric sample, which is consistent with observations of remanent polarization in thin-film capacitors. The Bi substitution and the cation vacancies at the Sr site enhance structural distortion in the TaO6 octahedra and lead to the larger ferroelectric spontaneous polarization and the higher Curie temperature.

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The crystal structures of Bi4Ti3O12 and Bi3.25La0.75Ti3O12 were refined by neutron powder diffraction. Large structural distortions were revealed, and ferroelectric polarizations along the a and c axes were calculated from the displacements of the constituent ions. In Bi3.25La0.75Ti3O12, La atoms substitute for Bi atoms in a perovskite-type unit only, and the substitution causes less distortion of the structure, resulting in smaller spontaneous polarization and lower ferroelectric Curie temperature. Electronic-structure calculations revealed that covalent interaction, which originates from the strong hybridization between Ti 3d and O 2p orbitals, plays an important role in the structural distortion and ferroelectricity of the materials. Changes in ceramic-sample density with sintering temperature give information concerning device fabrication temperature; that is, substituting La for Bi atoms appears to “increase” the synthesis temperature of the Bi4Ti3O12 and Bi3.25La0.75Ti3O12 systems.

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