The high-pressure structure of (1-x)Na $$_{0.5}$$ 0.5 Bi $$_{0.5}$$ 0.5 TiO $$_3$$ 3 -xBaTiO $$_3$$ 3 at the morphotropic phase boundary

Abstract

Abstract The pressure-induced structural changes in the perovskite-type (ABO $$_3$$ 3 ) ferroelectric solid solution (1-x)Na $$_{0.5}$$ 0.5 Bi $$_{0.5}$$ 0.5 TiO $$_3$$ 3 -xBaTiO $$_3$$ 3 (NBT-xBT) at the morphotropic phase boundary (MPB) ( $$x_{\text {MPB}}=0.048$$ x MPB = 0.048 ) have been analyzed up to 12.3 GPa by single-crystal x-ray diffraction with synchrotron radiation. A pressure-induced phase transition takes place between 4.4 and 5.0 GPa, where the pseudocubic low-pressure phase transforms into an orthorhombic high-pressure phase with space group Pnma. The high-pressure phase is comprised of mixed BO $$_6$$ 6 tilts and anti-polar A-cation displacements, without exhibiting coherent off-centered shifts of the B-site Ti $$^{4+}$$ 4 + cations that can be detected by synchrotron x-ray diffraction. Our results reveal that at ambient pressure and room temperature the NBT- $$x_\mathrm{{MPB}}$$ x MPB BT structure possesses anti-phase BO $$_6$$ 6 tilts with a relatively large correlation length and the same type of polar distortions as those present in pure NBT, but with strongly violated correlation length due to Ba $$^{2+}$$ 2 + -induced local elastic-stress fields. For $$x_{\text {MPB}}$$ x MPB the effect of Ba on the mesoscopic-scale structure is compensated by a mild external pressure of only 0.7 GPa, resulting in structural features resembling those of pure NBT at ambient conditions.