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The structure of CaIrO 3  (Cmcm) has been refined at high pressure and at low temperature using time-of-flight neutron powder diffraction data. Evidence supporting deviation from space group Cmcm to Cmc2 1  is inconclusive. As CaIrO 3  (Cmcm) unit-cell volume changes, refinements indicate deformation of cation-centered coordination polyhedra, rather than tilting. Structure models demonstrate Ca 2+ -centered polyhedra are an order of magnitude more compressible than Ir 4+ -centered octahedra. Bond valence sums show significant chemical strain (over-bonding) of calcium and oxygen at ambient conditions. Implications for structure change in MgSiO 3  post-perovskite are discussed and a method for predicting the Clapeyron slope between perovskite and post-perovskite phases is proposed based on extrapolation of the volume-ratio between cation-centered polyhedra.

american mineralogist

High-pressure structure and bonding in CaIrO 3 : The structure model of MgSiO 3  post-perovskite investigated with time-of-flight neutron powder diffraction