Determination of hydrogen site and occupancy in hydrous Mg2SiO4 spinel by single-crystal neutron diffraction:

Narangoo Purevjav, Takuo Okuchi, Xiaoping Wang, Christina Hoffmann, Naotaka Tomioka

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)


    Ringwoodite [(Mg,Fe2+)2SiO4 spinel] has been considered as one of the most important host minerals of water in the Earth's deep mantle. Its extensive hydration was observed in high-pressure synthesis experiments and also by its natural occurrence. Water can dissolve into ringwoodite as structurally bound hydrogen cations by substituting other cations, although the hydrogen site and its occupancy remain unclear. In this study, neutron time-of-flight single-crystal Laue diffraction analysis was carried out for synthetic hydrous ringwoodite. Hydrogen cations were found only in the sites in MgO6 octahedra in the ringwoodite structure, which compensated the reduced occupancies of both magnesium and silicon cations. The refined cation occupancies suggest that the most plausible hydration mechanism is that three hydrogen cations simultaneously occupy an MgO6 octahedron, whereas four such hydrogenated octahedra surround a vacant SiO4 tetrahedron.A single-crystal neutron diffraction study was performed on hydrogen incorporation in ringwoodite, which is the most important host mineral of water in the Earth's deep mantle. Its hydrogen incorporation mechanism, bonding geometry and occupancy at the relevant hydrogen site were unambiguously revealed.

    Original languageEnglish
    Pages (from-to)115-120
    Number of pages6
    JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
    Issue number1
    Publication statusPublished - Feb 1 2018


    • Earth's deep mantle
    • crystallography of hydrogen
    • neutron diffraction
    • ringwoodite

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Atomic and Molecular Physics, and Optics
    • Metals and Alloys
    • Materials Chemistry


    Dive into the research topics of 'Determination of hydrogen site and occupancy in hydrous Mg2SiO4 spinel by single-crystal neutron diffraction:'. Together they form a unique fingerprint.

    Cite this