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Letter. A first-principles determination of the orientation of H3O+ in hydronium alunite

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Published/Copyright: April 2, 2015
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American Mineralogist
From the journal American Mineralogist Volume 95 Issue 7

Abstract

The existence or otherwise of the hydronium cation within the mineral alunite has proved difficult to verify based on experimental data alone. In the present study, we employ first-principles quantum mechanical techniques to determine the nature of the structure of hydronium alunite. A new model for the hydrogen atom disorder is predicted that differs from a proposed arrangement in the case of the analogous stoichiometric hydronium jarosite. Instead of occupying one of two orientations that respect the threefold symmetry axis passing through the oxygen, the cation is found to occupy a tilted orientation leading to a greater degree of disorder. Dynamical simulations indicate that the reorientation of the hydronium ions is rapid and exhibits no correlation between the cation sites. The higher level of disorder in the hydrogen positions offers an explanation as to why their location has proved elusive thus far

Keywords: Alunite; hydronium; density functional theory; simulation
Received: 2010-2-24
Accepted: 2010-3-1
Published Online: 2015-4-2
Published in Print: 2010-7-1

© 2015 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Corundum–leucosome-bearing aluminous gneiss from Ayyarmalai, Southern Granulite Terrain, India: A textbook example of vapor phase-absent muscovite-melting in silica-undersaturated aluminous rocks
  2. Near infrared spectra of white mica in the Belt Supergroup and implications for metamorphism
  3. Arsenic speciation in fluid inclusions using micro-beam X-ray absorption spectroscopy
  4. The crystal chemistry and crystal structure of kuksite, Pb3Zn3Te6+P2O14, and a note on the crystal structure of yafsoanite, (Ca,Pb)3Zn(TeO6)2
  5. Chabazite-Mg: a new natural zeolite of the chabazite series
  6. Solution calorimetric investigation of fluor-chlorapatite crystalline solutions
  7. Pertsevite-(OH), a new mineral in the pertsevite series, Mg2(BO3)1–x(SiO4)x(F,OH)1–x (x < 0.5), from the Snezhnoye deposit in Sakha-Yakutia Republic, Russia
  8. Bitikleite-(SnAl) and bitikleite-(ZrFe): New garnets from xenoliths of the Upper Chegem volcanic structure, Kabardino-Balkaria, Northern Caucasus, Russia
  9. Silicon coordination in rutile and TiO2-II at ambient and high pressures: Si-29 NMR
  10. Spin orientation in a natural Ti-bearing hematite: Evidence for an out-of-plane component
  11. Theoretical determination of the Raman spectra of single-crystal forsterite (Mg2SiO4)
  12. Nitrogen and hydrogen isotope compositions and solubility in silicate melts in equilibrium with reduced (N+H)-bearing fluids at high pressure and temperature: Effects of melt structure
  13. In situ ultrasonic velocity measurements across the olivine-spinel transformation in Fe2SiO4
  14. The computation of equilibrium assemblage diagrams with Theriak/Domino software
  15. Determination of nanoparticulate magnetite stoichiometry by Mössbauer spectroscopy, acidic dissolution, and powder X-ray diffraction: A critical review
  16. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study
  17. First-principles simulations of MgO tilt grain boundary: Structure and vacancy formation at high pressure
  18. The effect of oxo-component on the high-pressure behavior of amphiboles
  19. Integral molar absorptivities of OH in muscovite at 20 to 650 °C by in-situ high-temperature IR microspectroscopy
  20. Principles of thermal expansion in the feldspar system
  21. A moissanite cell apparatus for optical in situ observation of crystallizing melts at high temperature
  22. Polezhaevaite-(Ce), NaSrCeF6, a new mineral from the Khibiny massif (Kola Peninsula, Russia)
  23. The interlayer structure of trioctahedral lithian micas: An AXANES spectroscopy study at the potassium K-edge
  24. Amorphous Materials: Properties, Structure, and Durability. Arsenic enrichment in hydrous peraluminous melts: Insights from femtosecond laser ablation-inductively coupled plasma-quadrupole mass spectrometry, and in situ X-ray absorption fine structure spectroscopy
  25. Letter. Partial high-grade alteration of monazite using alkali-bearing fluids: Experiment and nature
  26. Letter. A first-principles determination of the orientation of H3O+ in hydronium alunite
  27. Letter. The structure of a super-aluminous version of the dense hydrous-magnesium silicate phase D
  28. Letter. Kaolin polytypes revisited ab initio at 10 GPa
https://doi.org/10.2138/am.2010.3537
Keywords for this article
Alunite; hydronium; density functional theory; simulation

Articles in the same Issue

  1. Corundum–leucosome-bearing aluminous gneiss from Ayyarmalai, Southern Granulite Terrain, India: A textbook example of vapor phase-absent muscovite-melting in silica-undersaturated aluminous rocks
  2. Near infrared spectra of white mica in the Belt Supergroup and implications for metamorphism
  3. Arsenic speciation in fluid inclusions using micro-beam X-ray absorption spectroscopy
  4. The crystal chemistry and crystal structure of kuksite, Pb3Zn3Te6+P2O14, and a note on the crystal structure of yafsoanite, (Ca,Pb)3Zn(TeO6)2
  5. Chabazite-Mg: a new natural zeolite of the chabazite series
  6. Solution calorimetric investigation of fluor-chlorapatite crystalline solutions
  7. Pertsevite-(OH), a new mineral in the pertsevite series, Mg2(BO3)1–x(SiO4)x(F,OH)1–x (x < 0.5), from the Snezhnoye deposit in Sakha-Yakutia Republic, Russia
  8. Bitikleite-(SnAl) and bitikleite-(ZrFe): New garnets from xenoliths of the Upper Chegem volcanic structure, Kabardino-Balkaria, Northern Caucasus, Russia
  9. Silicon coordination in rutile and TiO2-II at ambient and high pressures: Si-29 NMR
  10. Spin orientation in a natural Ti-bearing hematite: Evidence for an out-of-plane component
  11. Theoretical determination of the Raman spectra of single-crystal forsterite (Mg2SiO4)
  12. Nitrogen and hydrogen isotope compositions and solubility in silicate melts in equilibrium with reduced (N+H)-bearing fluids at high pressure and temperature: Effects of melt structure
  13. In situ ultrasonic velocity measurements across the olivine-spinel transformation in Fe2SiO4
  14. The computation of equilibrium assemblage diagrams with Theriak/Domino software
  15. Determination of nanoparticulate magnetite stoichiometry by Mössbauer spectroscopy, acidic dissolution, and powder X-ray diffraction: A critical review
  16. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study
  17. First-principles simulations of MgO tilt grain boundary: Structure and vacancy formation at high pressure
  18. The effect of oxo-component on the high-pressure behavior of amphiboles
  19. Integral molar absorptivities of OH in muscovite at 20 to 650 °C by in-situ high-temperature IR microspectroscopy
  20. Principles of thermal expansion in the feldspar system
  21. A moissanite cell apparatus for optical in situ observation of crystallizing melts at high temperature
  22. Polezhaevaite-(Ce), NaSrCeF6, a new mineral from the Khibiny massif (Kola Peninsula, Russia)
  23. The interlayer structure of trioctahedral lithian micas: An AXANES spectroscopy study at the potassium K-edge
  24. Amorphous Materials: Properties, Structure, and Durability. Arsenic enrichment in hydrous peraluminous melts: Insights from femtosecond laser ablation-inductively coupled plasma-quadrupole mass spectrometry, and in situ X-ray absorption fine structure spectroscopy
  25. Letter. Partial high-grade alteration of monazite using alkali-bearing fluids: Experiment and nature
  26. Letter. A first-principles determination of the orientation of H3O+ in hydronium alunite
  27. Letter. The structure of a super-aluminous version of the dense hydrous-magnesium silicate phase D
  28. Letter. Kaolin polytypes revisited ab initio at 10 GPa
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