BiTaOCl Nano-Photocatalyst: Influence of Local, Average, and Band Structure.

The average structure, local structure, and band structure of nanoparticles of photocatalyst BiTaOCl, an Aurivillius-Sillen layered material, has been studied by powder neutron Rietveld refinement, neutron pair distribution function technique, Raman scattering, and density functional theory calculations. A significant local structural deviation of nano-BiTaOCl was established in contrast to the local structure of bulk-BiTaOCl. Local structure was further supported by Raman scattering measurements.