Phase transition of Ta2NiO6 with the trirutile-type structure under high pressure and high temperature

Structural Metamorphosis and Band Dislocation of Trirutile NiTa2O6 under Compression

“…Low-dimensional Ni 2+ compounds have attracted extensive attention because they can establish S = 1 (3d 8 electronic configuration) Haldane systems with a gap in the excitation spectra. The Ni 2+ ions are arranged in a body-centered tetragonal structure, forming a square-planar Ni layer stacked along the c -axis. ,− Therefore, few studies have been performed on NiTa 2 O 6 due to their exceptional structural and magnetic properties until now, until Ohshima et al pioneered a high-pressure and high-temperature study on trirutile Ta 2 NiO 6 . However, they have not studied in deep insight without Raman and density functional study (DFT).…”