Interlayer proton transfer in brucite under pressure by polarized IR spectroscopy to 5.3 GPa

Shinoda, Keiji; Aikawa, Nobuyuki

doi:10.1007/s002690050103

Cited by 28 publications

(16 citation statements)

References 7 publications

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“…Previous neutron diffraction and spectroscopic studies reported pressure-induced H bonding in brucite at about 5 GPa (Parise et al 1993, Duffy et al 1995bCatti et al 1995;Shinoda and Aikawa 1998). The effect of the formation of H bonding does not seem to affect the compression behavior nor the Mg-O sublattice, because present data does not show any discontinuity in either unit-cell change or the atomic displacement at about 5 GPa.…”

Section: Resultscontrasting

confidence: 61%

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Compression mechanism of brucite: An investigation by structural refinement under pressure

Nagai

Hattori

Yamanaka

2000

American Mineralogist

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Synchrotron X-ray powder diffraction study of brucite, Mg(OH) 2 , was carried out in a diamond anvil cell with an imaging plate detector from 0.6 to 18.0 GPa at room temperature using the angular-dispersive technique on beamline BL-18C at the Photon Factory, KEK, Japan. Using Rietveld analysis, unit-cell parameters as well as atomic positions of the O atoms in brucite have been successfully refined, taking into account the effects of preferred orientation. Variation of the c/a ratio with pressure indicates that the compression mechanism changes around 10 GPa, above which the compression behavior is isotropic. Based on the changes of the refined atomic positions of the O atoms with pressure, we conclude that the shortening of the interlayer distance controls compression below 10 GPa, whereas above this pressure compression of the oxygen sublattice is the dominant mechanism. Results of the structural refinements also suggest that the MgO 6 octahedral regularity initially approaches a regular configuration with pressure, which then remains unchanged above 10 GPa.

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Section: Resultscontrasting

confidence: 61%

“…A recent polarized IR spectroscopic study suggested the pressure-induced proton transfer in brucite (Shinoda and Aikawa 1998). No information exists as to whether the H atoms disordering could influence the configuration of the octahedral layers.…”

Section: Introductionmentioning

confidence: 97%

Compression mechanism of brucite: An investigation by structural refinement under pressure

Nagai

Hattori

Yamanaka

2000

American Mineralogist

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“…The new peak was explained as originating from some "structural change." At a lower pressure, about 2.9 GPa, Shinoda and Aikawa (1998) and Shinoda et al (2002) observed a large peak ~50 cm −1 below the main IR peak, and ascribed the new peak to a "new OH species" caused by "interlayer proton transfer." Kruger et al (1989), also using IR spectroscopy, observed two peaks in the OH-stretching region at all pressures examined, i.e., also at 0 GPa.…”

Section: The Oh-stretching Vibrational Frequency As a Function Of Prementioning

confidence: 95%

Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0-22 GPa

Mitev

Gajewski

Hermansson

2009

American Mineralogist

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The uncoupled anharmonic OH-stretching vibrational frequency for the layered mineral Mg(OH) 2 (brucite) has been calculated in the pressure range 0−22 GPa. Quantum-mechanical electronic structure (DFT) calculations were performed, followed by quantum-mechanical vibrational energy calculations. The following findings emerged: (1) The calculated dν(OH)/dP slope is -4 cm -1 /GPa, in agreement with the experimental literature value [taken as the average between the Raman and IR-measured slopes for Mg(OH) 2 ]. (2) The calculated ν(OH) vs. R(O···O) correlation is linear and the slope is much smaller than that of traditional H-bond correlation curves in the literature. (3) The main origin of the small dν/dP and dν/dR(O···O) slopes is the small electric field variation as the mineral layers are pressed toward each other. (4) At high pressure, the OH − ions show some tendency to be tilted with respect to the c axis, and a larger tilt angle leads to a larger ν(OH) downshift. (5) The pressure variation of the D quadrupole coupling constant is approximately -1 kHz/GPa.

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“…This lower shifts of OH stretching vibration bands with increasing pressure were observed in brucite, portlandite and several other hydrous minerals under high pressure conditions (Verde and Martinez, 1981; of the natural chondrodite up to 9.9 GPa. Kruger et al, 1989;Shinoda and Aikawa, 1998). In the present natural chondrodite, the O5⋅ ⋅ ⋅ O5 distance decreases from 2.941 to 2.78 Å (5.5 % decrease) with increasing pressure up to 7.3 GPa.…”

Section: Ft Ir Observations Of Natural Chondroditementioning

confidence: 86%

High-pressure single crystal X-ray diffraction and FT-IR observation of natural chondrodite and synthetic OH-chondrodite

Kuribayashi

Kagi

Tanaka

et al. 2004

Journal of Mineralogical and Petrological Sciences

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High pressure single crystal X ray diffraction studies of a natural chondrodite, Mg 4.76 Fe 0.22 Ti 0.02 Si 1.99 O 8 (OH 1.26 F 0.74 ), and a synthetic OH chondrodite, Mg 4.98 Si 2.01 H 2.00 O 10 , were performed using a diamond anvil cell (DAC) up to 7.3 and 5.9 GPa, respectively and at room temperature. FT IR spectra of the natural chondrodite under high pressure conditions up to 9.9 GPa was also observed using a DAC. The axial linear compressibilities of these samples are calculated as βa = 1.69(4) × 10 ) for the synthetic OH chondrodite. The isothermal bulk moduli of these samples were calculated as K T = 124.1(4) GPa for the natural chondrodite and K T = 117(2) GPa for the OH chondrodite, by using the Birch Murnaghan equation of state assuming K = 4. The bulk moduli of total void space in each sample, assuming K = 4, were calculated to be K = 116(2) GPa for the natural chondrodite and K = 113(4) GPa for the OH chondrodite. The plots of bulk modulus versus the summation of the filling factor of polyhedral sites show a good correlation between the humite minerals. This relationship can be explained by the replacement of 4O 2− + Si 4 + 4(F, OH) − + generated in the humite homologous series. In the FT IR spectra of the natural chondrodite, four OH stretching vibrational peaks were observed at 3688, 3566, 3558 and 3383 cm −1 under ambient conditions. The pressure dependences of the frequency of these peaks up to 9.9 GPa are 2.8(3), 3.9(3), 4.0(3) and −2.1(2) (cm), respectively. With increasing pressure up to 9.9 GPa, the 3383 cm −1 peak shifts to lower frequency positions, whereas the other peaks shift to higher frequency positions. The shortening of the O5⋅ ⋅ ⋅ O5 distance, which is not the shared edge between M3 octahedra, related to hydrogen bonding with increasing pressure causes the negative pressure dependence of the 3383 cm −1 peak. The positive pressure dependence of the remaining IR peaks is due to the compression of the O5 H bond, and not related to hydrogen bonding with increasing pressure.

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Interlayer proton transfer in brucite under pressure by polarized IR spectroscopy to 5.3 GPa

Cited by 28 publications

References 7 publications

Compression mechanism of brucite: An investigation by structural refinement under pressure

Compression mechanism of brucite: An investigation by structural refinement under pressure

Anharmonic OH vibrations in brucite: Small pressure-induced redshift in the range 0-22 GPa

High-pressure single crystal X-ray diffraction and FT-IR observation of natural chondrodite and synthetic OH-chondrodite

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