Structural instability in LaNbO4 under compression

Abstract

In this work, we report a high-pressure study on fergusonite-type LaNbO4. Powder x-ray diffraction and Raman spectroscopic experiments support the occurrence of a phase transition between 11 and 14 GPa. The transition takes place from a monoclinic fergusonite-type structure (space group I2/a) to another monoclinic structure (space group P21/c). The phase transition is reversible, and the high-pressure phase is isomorphic to the high-pressure phase of HoNbO4. The high-pressure phase remains stable up to 33.3 GPa, the highest pressure reached in the present measurements. Density-functional theory calculations found that in the pressure range of the studies; the high-pressure phase has a higher enthalpy than the low-pressure fergusonite phase. We propose that the high-pressure phase is metastable and it is observed because of non-hydrostatic conditions in the experiments. The pressure dependence of unit-cell parameters of the low-pressure phase and the room-temperature equation of state are reported. The pressure dependence of various Raman and IR frequencies as obtained from experiment and theory is also reported. For the fergusonite phase, we have also obtained the isothermal compressibility tensor, elastics constants, and elastic moduli.