Abstract
Highly crystalline lanthanum titanium oxynitride LaTiO2N has been determined to have an Imma perovskite-type structure with a0b—b— tilt system by the electron, neutron and synchrotron diffraction experiments (Yashima et al., Chem. Comm., 46, 4704-4706 (2010)). The refined crystallographic parameters agree well with those of the optimized structure obtained by density functional theory-based calculations. Experimental and theoretical electron densities indicate the covalent bonding between Ti cation and N,O anions. The covalent bonding and existence of N atoms are responsible for the reduced band gap, which leads to the visible-light response of LaTiO2N photocatalyst.
