Synthesis and Crystal Structure of δ‑TaON, a Metastable Polymorph of Tantalum Oxide Nitride

δ-TaON was prepared by reaction of gaseous ammonia with an amorphous tantalum oxide precursor. As a representative of the anatase structure (aristotype) it crystallizes in the tetragonal crystal system with lattice parameters a = 391.954(16) pm and c = 1011.32(5) pm. At temperatures between 800 and 850 °C an irreversible phase transformation to baddeleyite-type β-TaON is observed. While quantum-chemical calculations confirm the metastable character of δ-TaON, its transformation to β-TaON is kinetically controlled. The anion distribution of the anatase-type phase was studied theoretically. In agreement with previous studies, it was found that a configuration with maximal N–N distances is most stable. The calculated band edge energies indicate that δ-TaON is a promising photocatalytic material for redox reactions, e.g., water splitting.