Synthesis, crystal structure, and photocatalytical properties of Ba3Ta5O14N

Light yellow Ba3TaV5O14N was successfully synthesized as phase-pure material crystallizing isostructurally to well-known mixed-valence Ba3TaV4TaIVO15. The electronic structure of Ba3Ta5O14N was studied theoretically with a hybrid Hartree–Fock-DFT method. The most stable structure was obtained when nitrogen atoms were placed at 4 h sites having fourfold coordination. By incorporating nitrogen, the band gap decreases from ∼3.8 eV commonly known for barium tantalum(V) oxides to 2.8 eV for the oxide nitride, giving rise to an absorption band well in the visible-light region. Ba3Ta5O14N was also tested for photocatalytic hydrogen formation.

Ta(O/N)6 octahedra in Ba3Ta5O14N with the determined bond lengths (Å).Figure optionsDownload as PowerPoint slide