Investigation of hydrogen sites of wadsleyite; A Neutron diffraction study

Sano, Asami   ; Kuribayashi, Takahiro*; Komatsu, Kazuki*; Yagi, Takehiko*; Otani, Eiji*

A neutron powder diffraction experiment was conducted to refine the hydrogen position of Mg-endmember deuterated wadsleyite. Preliminary refinement using the dry-structure determined by single crystal X-ray diffraction reveals a maximum peak Q1 of nuclear density in the difference Fourier map at the M3 octahedral edge, between the O1 and O4 atoms. Full Rietveld refinement was conducted assuming that the maximum peak corresponds to deuterium atom. The deuterium position was determined as (0.096, 0.289, 0.315) with occupancy of 8.2%. The structure determined by this study predicts that the hydration of wadsleyite has an anisotropic effect on diffusion properties.