Crystal structure of NiO under high pressure

Abstract

The effect of pressure on the lattice parameters of NiO with a rhombohedral distorted $B1$ structure was investigated up to 141 GPa by in situ angle-dispersive x-ray diffraction using synchrotron radiation, an imaging plate, and a diamond anvil cell. The lattice constants a and c, expressed in the hexagonal lattice, decrease monotonically with increasing pressure. The axial ratio $c/a$ also decreases monotonically with increasing pressure, indicating that the distortion in the rhombohedral [111] direction becomes larger as pressure increases. No phase transition was observed up to 141 GPa. A significant change of pressure coefficient of $c/a$ above 60 GPa, as suggested by a recent theoretical calculation, was not observed.