Gasketing optimized for large sample volume in the diamond anvil cell: first application to MgGeO3and implications for structural systematics of the perovskite to post-perovskite transition

Abstract

Structure models of MgGeO3post-perovskite (Cmcm) are presented, along with a structure survey, demonstrating that all perovskite, post-perovskite and CaIrO3-type structures (ABX3) have specific ranges of the volume ratio between cation-centered polyhedra (VA:VB). The quality of the reported diffraction data and MgGeO3structure models is enhancedviaimplementation of a new graphite gasket for the diamond anvil cell, which stabilizes a larger sample volume, improving powder statistics during X-ray diffraction, andviathe thermal insulation required to achieve ultra-high temperatures while laser-heating samples at pressures near 100 GPa. The structure survey supports the theory that the pressure–temperature conditions under which the perovskite/post-perovskite phase transition occurs can be estimated by extrapolating the change inVA:VBto a value of 4, which corresponds to a maximum tilt ofBX6octahedra in the perovskite structure (Pbnm) where inter-octahedral anion–anion distances match the average intra-octahedral anion–anion distance. Once these short inter-octahedral distances between anions are reached in the perovskite structure, further tilting of octahedra and decrease of theVA:VBratio does not occur, driving the transition to post-perovskite structure as pressure is increased.