Crystal structure of CaMg ₂ Al ₆ O ₁₂ , a new Al-rich high pressure form

Abstract

The crystal structure of CaMg2Al6O12, a new high-pressure phase synthesized at 21.8 GPa and 1200 °C using a multi-anvil apparatus, was solved by a newly developed structure program and refined by Rietveld analysis of the powder X-ray diffraction profile. The structure is hexagonal with cell constants a = 8.7616(2) and c = 2.7850(1) Å, and space group P63/m. The structure of this phase contains double chains of edge shared AlO6 octahedra running along the c axis. Three double chains share corners to form sixfold positions in which octahedrally coordinated Mg atoms reside. The large Ca atoms are randomly distributed at ninefold sites with half-occupancy in the hexagonal tunnel. Previously reported Al-rich silicate phases could possibly have the same structure. This structure could thus qualify as one of the possible major host phases for aluminum in the lower mantle