The local structure of 0.5Ba(Zr_0.2Ti_0.8)O₃-0.5(Ba_0.7Ca_0.3)TiO₃ from neutron total scattering measurements and multi-edge X-ray absorption analysis

Abstract Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO3-like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO6 octahedra in cubic symmetry. The local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.