Robustness of the pyrochlore structure in rare-earth A2Ir2O7 iridates and pressure-induced structural transformation in IrO2

Abstract: A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and pressure-dependent synchrotron X-ray powder diffraction experiments reveal robustness of the pyrochlore structure throughout the rare-earth series, down to 4 K and up to 20 GPa. The thermal expansivity and pressure compressibility are determined, including Debye temperature, bulk modulus and Gr\"uneisen parameter. Temperature and pressure evolution of the fractional coordinate of oxygen at 48f Wyckoff position, the sole free atomic position parameter, is investigated and discussed regarding the antiferromagnetic ordering of the Ir magnetic moments. In addition, the pressure evolution of the crystal structure of an IrO2 minority phase is followed. The tetragonal rutile-type structure is orthorhombically distorted at 15 GPa, and the orthorhombic structure is not fully stabilised up to 20 GPa.