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Neutron diffraction study of δ-AlOOD at high pressure and its implication for symmetrization of the hydrogen bond

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Published/Copyright: April 1, 2015
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American Mineralogist
From the journal American Mineralogist Volume 93 Issue 10

Abstract

We have conducted a powder neutron diffraction study of the distorted rutile-type hydrous phase δ-AlOO(D0.74H0.26) at pressures up to 9.2 GPa. Rietveld refinement reveals that the observed diffraction data are best fitted by a model with an asymmetric hydrogen bond (space group P21nm). The Al-O2 bonds of the AlO6 octahedron remain longer than the Al-O1 bonds up to 9.2 GPa, reflecting the fact that O2 is the donor and O1 is the acceptor of the hydrogen bond of O2-D···O1. As pressure increases, the Al-O1 bond lengths remain almost constant or increase slightly, whereas the longer Al-O2 bonds are more compressible. The O···O distance of the shared edge of the octahedron is almost constant unlike the other O···O distances that decrease during compression. The bulk modulus of the AlO6 octahedron is determined to be 197.0(4) GPa, where K' is fixed to 4. The AlO6 octahedron rotates about 1° during compression to 9.2 GPa. As pressure increases and the O2···O1 distance decreases, the D···O1 bond is shortened, whereas the O2-D bond becomes elongated, with pressure dependencies of -1.81(9) × 10-2 Å/GPa and 0.57(8) × 10-2 Å/GPa, respectively, implying the symmetrization of the hydrogen bond at high pressure. The decrease in intensity of the 120 reflection as pressure increases suggests that the transition from the structure with space group P21nm to that with Pnnm would take place in δ-AlOOD at high pressure. This transition could be attributed to the disorder of deuterium or symmetrization of the hydrogen bond.

Keywords: δ-AlOOD; neutron diffraction; hydrogen bond; symmetrization
Received: 2007-11-9
Accepted: 2008-3-15
Published Online: 2015-4-1
Published in Print: 2008-10-1

© 2015 by Walter de Gruyter Berlin/Boston

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  5. High-pressure behavior of gypsum: A single-crystal X-ray study
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https://doi.org/10.2138/am.2008.2849
Keywords for this article
δ-AlOOD; neutron diffraction; hydrogen bond; symmetrization

Articles in the same Issue

  1. Amorphous materials: Properties, structure, and durability: Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study
  2. Amorphous Materials: Properties, structure, and durability: Oxidation state of iron in hydrous phono-tephritic melts
  3. Amorphous materials: Properties, structure, and durability: Quantitative Raman spectroscopy: Speciation of Na-silicate glasses and melts
  4. Dissolution-reprecipitation of zircon at low-temperature, high-pressure conditions (Lanzo Massif, Italy)
  5. High-pressure behavior of gypsum: A single-crystal X-ray study
  6. Presence and zoning of hydrous components in leucite from the Alban Hills volcano, Rome, Italy
  7. Herderite from Mogok, Myanmar, and comparison with hydroxyl-herderite from Ehrenfriedersdorf, Germany
  8. Application of Raman spectroscopy to quantify trace water concentrations in glasses and garnets
  9. Neutron diffraction study of δ-AlOOD at high pressure and its implication for symmetrization of the hydrogen bond
  10. A simple predictive model for the thermal expansion of AlSi3 feldspars
  11. New data on PGE alloy minerals from a very old collection (probably 1890s), California
  12. High-pressure study on lead fluorapatite
  13. High-pressure Al-rich hexagonal phases—What are their kin?
  14. Leucite at high pressure: Elastic behavior, phase stability, and petrological implications
  15. Thermodynamic mixing properties of Rb-K feldspars
  16. Demicheleite, BiSBr, a new mineral from La Fossa crater, Vulcano, Aeolian Islands, Italy
  17. A lattice dynamical study of the aragonite and post-aragonite phases of calcium carbonate rock
  18. Water in natural olivine—determined by proton-proton scattering analysis
  19. Factors affecting heat transfer in natural SiO2 solids
  20. A solution model for high-temperature PbS-AgSbS2-AgBiS2 galena
  21. Incorporation of molybdate anion into β-FeOOH
  22. Disordering of Fe2+ over octahedrally coordinated sites of tourmaline
  23. Raman spectroscopy of CaIrO3 postperovskite up to 30 GPa
  24. The thermal behavior of richterite
  25. The crystal structure of kelyanite, (Hg2)6(SbO6)BrCl2
  26. Comparison of crystallographic orientations between living (Emiliania huxleyi and Gephyrocapsa oceanica) and fossil (Watznaueria barnesiae) coccoliths using electron microscopes
  27. Letter. Iron partitioning between perovskite and post-perovskite: A transmission electron microscope study
  28. Letter. An isosymmetric phase transition of orthopyroxene found by high-temperature X-ray diffraction
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