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 journalArticle

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Abstract

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.

LanguageEnglish
Pages115-120
Number of pages6
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume74
Issue number1
DOIs
Publication statusPublished - Feb 1 2018
Externally publishedYes

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Neutron diffraction
spinel
neutron diffraction
Hydrogen
Cations
Single crystals
Positive ions
single crystals
cations
hydrogen
Mineral Waters
Hydration
hydration
Earth mantle
Minerals
Earth (planet)
minerals
water
Water
Silicon

Keywords

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

ASJC Scopus subject areas

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

Cite this

Determination of hydrogen site and occupancy in hydrous Mg2SiO4 spinel by single-crystal neutron diffraction. / Purevjav, Narangoo; Okuchi, Takuo; Wang, Xiaoping; Hoffmann, Christina; Tomioka, Naotaka.

In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 74, No. 1, 01.02.2018, p. 115-120.

Research output: Contribution to journalArticle

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