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The determination of hydrogen positions in superhydrous phase B

  • Dmytro M. Trots EMAIL logo , Alexander Kurnosov , M. A. Geeth M. Manthilake , Sergey V. Ovsyannikov , Lev G. Akselrud , Thomas Hansen , Joseph R. Smyth and Daniel J. Frost
Published/Copyright: March 7, 2015
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American Mineralogist
From the journal American Mineralogist Volume 98 Issue 10

Abstract

Nominally hydrous high-pressure silicate phases such as the superhydrous phase B are of considerable importance for the understanding of the water-cycle between the surface and the interior of the Earth. This study tackles the controversial issue of hydrogen positions in superhydrous phase B, a phase believed to be potentially stable in cold subducting ultramafic slabs. To investigate the nature of hydrogen incorporation into the structure of superhydrous phase B, neutron powder diffraction experiments have been performed. A structural model based on Pnn2 symmetry has been used for the analysis of the data, which is consistent with earlier spectroscopic studies. Application of Fourier synthesis with subsequent analyses of difference nuclear density maps and Rietveld fits reveal two distinct positions for deuterium, at 4c (0.194, 0.052, 0.596) and at 4c (0.186, 0.119, 0.388). This unambiguously shows that deuterium lies within large channels, which are formed between the edgeshared octahedra and vertex-linked tetrahedra along the b-axis of the structure. These results contrast with recent polarized single-crystal infrared spectroscopy studies where the position of one of two H atoms was estimated to lie close to the octahedral edge of an MgO6 octahedron, thereby leaving the large structural channel empty.

Keywords : Hydrous magnesium silicates; neutron diffraction; superhydrous phase B; crystal structure; hydrous minerals; determination of hydrogen positions
Received: 2013-1-21
Accepted: 2013-6-10
Published Online: 2015-3-7
Published in Print: 2013-10-1

© 2015 by Walter de Gruyter Berlin/Boston

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  1. Review article. The crystal structure and vibrational spectroscopy of jarosite and alunite minerals
  2. Versatile monazite: Resolving geological records and solving challenges in materials science. Petrogenesis of the Kulyk Lake monazite-apatite-Fe(Ti)-oxide occurrence revealed using in-situ LA-(MC)-ICP-MS trace element mapping, U-Pb dating, and Sm-Nd isotope systematics on monazite
  3. Amorphous Materials: Properties, structure, and durability. Analysis of H2O in silicate glass using attenuated total reflectance (ATR) micro-FTIR spectroscopy
  4. Unlocking the secrets of Al-tobermorite in Roman seawater concrete
  5. The determination of hydrogen positions in superhydrous phase B
  6. Carlfrancisite: Mn3 2+(Mn2+,Mg,Fe3+,Al)42(As3+O3)2(As5+O4)4[(Si,As5+)O4]6[(As5+,Si)O4]2(OH)42, a new arseno-silicate mineral from the Kombat mine, Otavi Valley, Namibia
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https://doi.org/10.2138/am.2013.4475
Keywords for this article
Hydrous magnesium silicates; neutron diffraction; superhydrous phase B; crystal structure; hydrous minerals; determination of hydrogen positions

Articles in the same Issue

  1. Review article. The crystal structure and vibrational spectroscopy of jarosite and alunite minerals
  2. Versatile monazite: Resolving geological records and solving challenges in materials science. Petrogenesis of the Kulyk Lake monazite-apatite-Fe(Ti)-oxide occurrence revealed using in-situ LA-(MC)-ICP-MS trace element mapping, U-Pb dating, and Sm-Nd isotope systematics on monazite
  3. Amorphous Materials: Properties, structure, and durability. Analysis of H2O in silicate glass using attenuated total reflectance (ATR) micro-FTIR spectroscopy
  4. Unlocking the secrets of Al-tobermorite in Roman seawater concrete
  5. The determination of hydrogen positions in superhydrous phase B
  6. Carlfrancisite: Mn3 2+(Mn2+,Mg,Fe3+,Al)42(As3+O3)2(As5+O4)4[(Si,As5+)O4]6[(As5+,Si)O4]2(OH)42, a new arseno-silicate mineral from the Kombat mine, Otavi Valley, Namibia
  7. Petrology and geochemistry of lunar granite 12032,366-19 and implications for lunar granite petrogenesis
  8. Extreme fractionation from zircon to hafnon in the Koktokay No. 1 granitic pegmatite, Altai, northwestern China
  9. Controls of P-T path and element mobility on the formation of corundum pseudomorphs in Paleoproterozoic high-pressure anorthosite from Sittampundi, Tamil Nadu, India
  10. Aluminum speeds up the hydrothermal alteration of olivine
  11. Iron pairs in beryl: New insights from electron paramagnetic resonance, synchrotron X-ray absorption spectroscopy, and ab initio calculations
  12. Effects of fluid and melt density and structure on high-pressure and high-temperature experimental studies of hydrogen isotope partitioning between coexisting melt and aqueous fluid
  13. DFT simulation of the occurrences and correlation of gold and arsenic in pyrite
  14. Crystal structure and hydration/dehydration behavior of Na2Mg(SO4)2·16H2O: A new hydrate phase observed under Mars-relevant conditions
  15. The diffusion behavior of hydrogen in plagioclase feldspar at 800–1000 °C: Implications for re-equilibration of hydroxyl in volcanic phenocrysts
  16. Quantification of dissolved CO2 in silicate glasses using micro-Raman spectroscopy
  17. Spin transition of Fe2+ in ringwoodite (Mg,Fe)SiO4 at high pressures
  18. P-V-T relations of γ-Ca3(PO4)2 tuite determined by in situ X-ray diffraction in a large-volume high-pressure apparatus
  19. Bonding and electronic changes in rhodochrosite at high pressure
  20. Growth of calcium carbonate in the presence of Se(VI) in silica hydrogel
  21. Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements
  22. Far-infrared spectra of synthetic dioctahedral muscovite and muscovite–tobelite series micas: Characterization and assignment of the interlayer I–Oinner and I–Oouter stretching bands
  23. Phosphorus partitioning between olivine and melt: An experimental study in the system Mg2SiO4-Ca2Al2Si2O9-NaAlSi3O8-Mg3(PO4)2
  24. Olivine from spinel peridotite xenoliths: Hydroxyl incorporation and mineral composition
  25. Determination of the melting temperature of kaolinite by means of the Z-method
  26. Darrellhenryite, Na(LiAl2)Al6(BO3)3Si6O18(OH)3O, a new mineral from the tourmaline supergroup
  27. Nizamoffite, Mn2+Zn2(PO4)2(H2O)4, the Mn analogue of hopeite from the Palermo No. 1 pegmatite, North Groton, New Hampshire
  28. Mcalpineite from the Gambatesa mine, Italy, and redefinition of the species
  29. Rossiantonite, Al3(PO4)(SO4)2(OH)2(H2O)10·4H2O, a new hydrated aluminum phosphatesulfate mineral from Chimanta massif, Venezuela: Description and crystal structure
  30. Book Review
  31. Book Review
  32. Erratum
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