Compression, thermal expansion, structure, and instability of CaIrO3, the structure model of MgSiO3 post-perovskite.

Analysis of pressure-temperature dependent monochromatic X-ray powder diffraction data yield the bulk modulus [KT = 180.2(28) GPa] and thermal expansion coefficients [α0 = 2.841(34) x 105 K-1; α1 = 3.37(48) x 10-9 K-2] of CaIrO3, the structure model for post-perovskite MgSiO3. CaIrO3 is orthorhombic (Cmcm, space group 63, Z = 4) with best-fit unit-cell parameters, a = 3.14147(5) Å, b = 9.87515(19), c = 7.29711(11), and V = 226.3754(78) ų at 1 bar and 300 K. The c-axis of CaIrO3 has a small compressibility and a large thermal expansion when compared to the other principal axes. Rietveld structure refinement reveals changes in CaIrO3 as a function of temperature in terms of IrO6 octahedra distortion. Dissociation of CaIrO3 at high temperature has possible implications for the post-perovskite MgSiO3 structure, Earth's lower mantle, and D" layer. [ABSTRACT FROM AUTHOR]