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The high-pressure phase of gibbsite has been studied by  in situ  single crystal X-ray diffraction method and molecular dynamics (MD) simulation at 3.0 GPa. The crystal structure of the high-pressure phase,  η -Al(OH) 3 , was successfully determined by direct methods based on the intensities of X-ray diffraction. The space group and lattice constants for  η -Al(OH) 3  are  P 2 1 / b 11 (#14),  a  = 8.612(3) Å,  b  = 5.013(2) Å,  c  = 9.194(5) Å and  α  = 90.34(6)°, respectively. The crystal structure of  η -Al(OH) 3  consists of an Al octahedral layer, and the layers are connected via H-bonds. The mechanism of the phase transition from gibbsite to  η -Al(OH) 3  is also discussed in the context of previously reported powder X-ray diffraction data.

zeitschrift für kristallographie

Crystal structures of high-pressure phases in the alumina-water system: I. Single crystal X-ray diffraction and molecular dynamics simulation of  η -Al(OH) 3