Articles | Volume 32, issue 3
https://doi.org/10.5194/ejm-32-311-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/ejm-32-311-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
04 Jun 2020
Research article |
| 04 Jun 2020
| 04 Jun 2020
Structure and theoretical infrared spectra of OH defects in quartz
Michael C. Jollands
Lamont-Doherty Earth Observatory, Columbia University, 61 Rt 9W,
Palisades, NY 10964, USA
Marc Blanchard
Géosciences Environnement Toulouse (GET), Observatoire
Midi-Pyrénées, Université de Toulouse, CNRS, UPS, 14 avenue E.
Belin, 31400 Toulouse, France
Etienne Balan
CORRESPONDING AUTHOR
Sorbonne Université, CNRS, IRD, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Related authors
Michael C. Jollands, Shiyun Jin, Martial Curti, Maxime Guillaumet, Keevin Béneut, Paola Giura, and Etienne Balan
Eur. J. Mineral., 35, 873–890, https://doi.org/10.5194/ejm-35-873-2023, https://doi.org/10.5194/ejm-35-873-2023, 2023
Short summary
Short summary
The infrared spectrum of hydrous defects in corundum is routinely used in gemology, but the assignment of absorption bands to specific defects remains elusive. Here, we theoretically study selected defects and compare the results with available experimental data. The main results are the assignment of the
3161 cm−1 seriesto OH groups associated with Fe2+ ions and the interpretation of bands below 2700 cm−1 in corundum containing divalent cations in terms of overtones of OH bending modes.
Michael C. Jollands, Hugh St.C. O'Neill, Andrew J. Berry, Charles Le Losq, Camille Rivard, and Jörg Hermann
Eur. J. Mineral., 33, 113–138, https://doi.org/10.5194/ejm-33-113-2021, https://doi.org/10.5194/ejm-33-113-2021, 2021
Short summary
Short summary
How, and how fast, does hydrogen move through crystals? We consider this question by adding hydrogen, by diffusion, to synthetic crystals of olivine doped with trace amounts of chromium. Even in a highly simplified system, the behaviour of hydrogen is complex. Hydrogen can move into and through the crystal using various pathways (different defects within the crystal) and hop between these pathways too.
Michael C. Jollands, Shiyun Jin, Martial Curti, Maxime Guillaumet, Keevin Béneut, Paola Giura, and Etienne Balan
Eur. J. Mineral., 35, 873–890, https://doi.org/10.5194/ejm-35-873-2023, https://doi.org/10.5194/ejm-35-873-2023, 2023
Short summary
Short summary
The infrared spectrum of hydrous defects in corundum is routinely used in gemology, but the assignment of absorption bands to specific defects remains elusive. Here, we theoretically study selected defects and compare the results with available experimental data. The main results are the assignment of the
3161 cm−1 seriesto OH groups associated with Fe2+ ions and the interpretation of bands below 2700 cm−1 in corundum containing divalent cations in terms of overtones of OH bending modes.
Etienne Balan, Guillaume Radtke, Chloé Fourdrin, Lorenzo Paulatto, Heinrich A. Horn, and Yves Fuchs
Eur. J. Mineral., 35, 105–116, https://doi.org/10.5194/ejm-35-105-2023, https://doi.org/10.5194/ejm-35-105-2023, 2023
Short summary
Short summary
Assignment of OH-stretching bands to specific atomic-scale environments in tourmaline is still debated, which motivates detailed theoretical studies of their vibrational properties. We have theoretically investigated the OH-stretching spectrum of foitite, showing that specific OH bands observed in the vibrational spectra of iron-rich and Na-deficient tourmalines are affected by the magnetic configuration of iron ions and X-site vacancy ordering.
Etienne Balan, Lorenzo Paulatto, Qianyu Deng, Keevin Béneut, Maxime Guillaumet, and Benoît Baptiste
Eur. J. Mineral., 34, 627–643, https://doi.org/10.5194/ejm-34-627-2022, https://doi.org/10.5194/ejm-34-627-2022, 2022
Short summary
Short summary
The near-infrared spectra of hydrous minerals involve OH stretching vibrations, but their interpretation is not straightforward due to anharmonicity and vibrational coupling. We analyze the spectra of well-ordered samples of talc, brucite and lizardite to better assess the various factors contributing to the absorption bands. The results clarify the relations between the overtone spectra and their fundamental counterparts and provide a sound interpretation of the two-phonon combination bands.
Yves Fuchs, Chloé Fourdrin, and Etienne Balan
Eur. J. Mineral., 34, 239–251, https://doi.org/10.5194/ejm-34-239-2022, https://doi.org/10.5194/ejm-34-239-2022, 2022
Short summary
Short summary
Information about the local structure of tourmaline-group minerals can be obtained from the characteristic OH stretching bands in their vibrational spectra. However, their assignment to specific atomic-scale environments is debated. We address this question theoretically by investigating a series of dravite models. Our results support a local role of cationic occupancies in determining the OH stretching frequencies and bring constraints for the interpretation of the vibrational spectra.
Emmanuel Fritsch, Etienne Balan, Sabine Petit, and Farid Juillot
Eur. J. Mineral., 33, 743–763, https://doi.org/10.5194/ejm-33-743-2021, https://doi.org/10.5194/ejm-33-743-2021, 2021
Short summary
Short summary
The study presents and discusses mid- and near-infrared spectra of three Mg–Ni mineral series (serpentine-like and talc-like minerals, sepiolite) commonly found in reactivated faults and sequences of clay infillings of the New Caledonian Ni-silicate deposits. This spectroscopic study sheds light on the nature of the residual mineral phases found in the clay infillings (serpentine-like minerals) and reveals the aptitude of the newly formed minerals (talc-like minerals and sepiolite) to store Ni.
Etienne Balan, Emmanuel Fritsch, Guillaume Radtke, Lorenzo Paulatto, Farid Juillot, Fabien Baron, and Sabine Petit
Eur. J. Mineral., 33, 647–657, https://doi.org/10.5194/ejm-33-647-2021, https://doi.org/10.5194/ejm-33-647-2021, 2021
Short summary
Short summary
Interpretation of vibrational spectra of serpentines is complexified by the common occurrence of divalent and trivalent cationic impurities at tetrahedral and octahedral sites. We theoretically investigate the effect of Fe and Al on the vibrational properties of lizardite, focusing on the OH stretching modes. The results allow us to disentangle the specific effects related to the valence and coordination states of the impurities, supporting a detailed interpretation of the experimental spectra.
Emmanuel Fritsch, Etienne Balan, Sabine Petit, and Farid Juillot
Eur. J. Mineral., 33, 447–462, https://doi.org/10.5194/ejm-33-447-2021, https://doi.org/10.5194/ejm-33-447-2021, 2021
Short summary
Short summary
The study provides new insights into the OH stretching vibrations of serpentine species (lizardite, chrysotile, antigorite) encountered in veins of peridotite. A combination of infrared spectroscopy in the mid-infrared and near-infrared ranges and Raman spectroscopy enabled us to interpret most of the observed bands in the fundamental and first overtone regions of the spectra and to propose consistent spectral decomposition and assignment of the OH stretching bands for the serpentine species.
Etienne Balan, Emmanuel Fritsch, Guillaume Radtke, Lorenzo Paulatto, Farid Juillot, and Sabine Petit
Eur. J. Mineral., 33, 389–400, https://doi.org/10.5194/ejm-33-389-2021, https://doi.org/10.5194/ejm-33-389-2021, 2021
Short summary
Short summary
The infrared absorption spectrum of an antigorite sample, an important serpentine-group mineral, is compared to its theoretical counterpart computed at the density functional level. The model reproduces most of the observed bands, supporting their assignment to specific vibrational modes. The results provide robust interpretations of the significant differences observed between the antigorite spectrum and that of lizardite, the more symmetric serpentine variety.
Etienne Balan, Emmanuel Fritsch, Farid Juillot, Thierry Allard, and Sabine Petit
Eur. J. Mineral., 33, 209–220, https://doi.org/10.5194/ejm-33-209-2021, https://doi.org/10.5194/ejm-33-209-2021, 2021
Short summary
Short summary
The OH overtone bands of kaolinite- and serpentine-group minerals observed in their near-infrared (NIR) spectra are widely used but their relation to stretching modes involving coupled OH groups is uncertain. Here, we map a molecular model of harmonically coupled anharmonic oscillators on the spectroscopic properties of 1:1 phyllosilicates. This makes it possible to interpret most of the observed bands and support the assignment of some of them to cationic substitutions in serpentines.
Michael C. Jollands, Hugh St.C. O'Neill, Andrew J. Berry, Charles Le Losq, Camille Rivard, and Jörg Hermann
Eur. J. Mineral., 33, 113–138, https://doi.org/10.5194/ejm-33-113-2021, https://doi.org/10.5194/ejm-33-113-2021, 2021
Short summary
Short summary
How, and how fast, does hydrogen move through crystals? We consider this question by adding hydrogen, by diffusion, to synthetic crystals of olivine doped with trace amounts of chromium. Even in a highly simplified system, the behaviour of hydrogen is complex. Hydrogen can move into and through the crystal using various pathways (different defects within the crystal) and hop between these pathways too.
Etienne Balan, Lorenzo Paulatto, Jia Liu, and Jannick Ingrin
Eur. J. Mineral., 32, 505–520, https://doi.org/10.5194/ejm-32-505-2020, https://doi.org/10.5194/ejm-32-505-2020, 2020
Short summary
Short summary
The atomic-scale geometry of hydrous defects in diopside is still imperfectly known despite their contribution to the Earth's water cycle. Their OH-stretching vibrations lead to a variety of infrared absorption bands. Low-temperature infrared spectroscopy makes it possible to resolve additional bands in the spectra of gem-quality natural samples. Theoretical results obtained at the density functional theory level support the assignment of the observed bands to specific atomic-scale models.
Etienne Balan
Eur. J. Mineral., 32, 457–467, https://doi.org/10.5194/ejm-32-457-2020, https://doi.org/10.5194/ejm-32-457-2020, 2020
Short summary
Short summary
Corundum is an important oxide mineral which can contain low amounts of hydrogen-bearing structural defects. These defects are observed by infrared spectroscopy, but their atomic-scale geometry is still uncertain. Here, a theoretical approach makes it possible to relate most of the observed infrared bands to specific atomic configurations, highlighting the key role of other chemical impurities and defect clustering in the high-temperature incorporation of hydrogen in corundum.
Related subject area
Numerical modelling of minerals
On an exceptional sample of wooden crystallographic models from the collection of minerals at the École des Mines de Saint-Étienne (France): description, history, digitalization, duplication
Jean Rieu, Victor Beley, and Bernard Guy
Eur. J. Mineral., 34, 85–94, https://doi.org/10.5194/ejm-34-85-2022, https://doi.org/10.5194/ejm-34-85-2022, 2022
Short summary
Short summary
The École des Mines de Saint-Étienne possesses an important collection of wooden crystallographic models. Rehabilitation action was undertaken. Several series of Krantz models were identified by the logos and linked to catalogs. An exceptional element was discovered: a polyhedron with 170 facets, from the cubic system. We report on the digitalization work, followed by a description of two duplication methods: 3D printing and precision lost-wax vacuum casting.
Cited articles
Aines, R. D. and Rossman, G. R.: Water in minerals? A peak in the infrared,
J. Geophys. Res., 89, 4059–4071, https://doi.org/10.1029/JB089iB06p04059,
1984.
Aines, R. D., Kirby, S. H., and Rossman, G. R.: Hydrogen speciation in
synthetic quartz, Phys. Chem. Minerals, 11, 204–212,
https://doi.org/10.1007/BF00308135, 1984.
Bachheimer, J. P.: An investigation into hydrogen stability in synthetic,
natural and air-swept synthetic quartz in air temperatures up to 1100 ∘C, J. Phys. Chem. Solids, 59, 831–840,
https://doi.org/10.1016/S0022-3697(96)00164-3, 1998.
Balan, E., Saitta, A. M., Mauri, F., and Calas, G.: First-principles
modeling of the infrared spectrum of kaolinite, Am. Mineral., 86, 1321–1330,
https://doi.org/10.2138/am-2001-11-1201, 2001.
Balan, E., Refson, K., Blanchard, M., Delattre, S., Lazzeri, M., Ingrin, J.,
Mauri, F., Wright, K., and Winkler, B.: Theoretical infrared absorption
coefficient of OH groups in minerals, Am. Mineral., 93, 950–953,
https://doi.org/10.2138/am.2008.2889, 2008.
Balan, E., Ingrin, J., Delattre, S., Kovacs, I., and Blanchard, M.:
Theoretical infrared spectrum of OH-defects in forsterite, Eur. J. Mineral.,
23, 285–292, https://doi.org/10.1127/0935-1221/2011/0023-2090, 2011.
Balan, E., Yi, H., and Blanchard, M.: First principles study of OH defects
in zircon, Phys. Chem. Minerals, 7, 547–554,
https://doi.org/10.1007/s00269-013-0591-7, 2013.
Balan, E., Blanchard, M., Lazzeri, M., and Ingrin, J.: Theoretical Raman
spectrum and anharmonicity of tetrahedral OH defects in hydrous forsterite.
Eur. J. Mineral., 29, 201–212, https://doi.org/10.1127/ejm/2017/0029-2599,
2017.
Balan, E., Créon, L., Sanloup, C., Aléon, J., Blanchard, M.,
Paulatto, L., and Bureau, H.: First-principles modeling of chlorine isotope
fractionation between chloride-bearing molecules and minerals, Chem. Geol.,
525, 424–434, https://doi.org/10.1016/j.chemgeo.2019.07.032, 2019.
Baron, M. A., Stalder, R., Konzett, J., and Hauzenberger, C. A.: OH-point
defects in quartz in B- and Li-bearing systems and their application to
pegmatites, Phys. Chem. Minerals, 42, 53–62,
https://doi.org/10.1007/s00269-014-0699-4, 2015.
Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P.: Phonons and
related crystal properties from density-functional perturbation theory, Rev.
Mod. Physics, 73, 515–561, https://doi.org/10.1103/RevModPhys.73.515, 2001.
Berry, A. J., Hermann, J., O'Neill, H. S. C., and Foran, G. J.:
Fingerprinting the water site in mantle olivine, Geology, 33, 869–872,
https://doi.org/10.1130/G21759.1, 2005.
Biró, T., Kovács, I. J., Király, E., Falus, G., Karátson,
D., Bendő, Z., Fancsik, T., and Sándorné, J. K.: Concentration
of hydroxyl defects in quartz from various rhyolitic ignimbrite horizons:
results from unpolarized micro-FTIR analyses on unoriented phenocryst
fragments, Eur. J. Mineral., 28, 313–327,
https://doi.org/10.1127/ejm/2016/0028-2515, 2016.
Biró, T., Kovács, I. J., Karátson, D., Stalder, R., Király,
E., Falus, G., Fancsik, T., and Sándorné, J. K.: Evidence for
post-depositional diffusional loss of hydrogen in quartz phenocryst
fragments within ignimbrites, Am. Mineral., 102, 1187–1201,
https://doi.org/10.2138/am-2017-5861,2017.
Blanchard, M., Balan, E., and Wright, K.: Incorporation of water in
iron-free ringwoodite : a first-principles study, Am. Mineral., 94, 83–89,
https://doi.org/10.2138/am.2009.3020, 2009.
Blanchard, M., Ingrin, J., Balan, E., Kovács, I., and Withers, A. C.:
Effect of iron and trivalent cations on OH-defects in olivine, Am. Mineral.,
102, 302–311, https://doi.org/10.2138/am-2017-5777, 2017.
Brown, I. D.: Bond valence theory, in: Bond Valences, edited by: Brown, I. D. and Poeppelmeier, K. R., Structures and Bonding, Springer-Verlag Berlin
Heidelberg, 11–58, 2014.
Brunner, G. O., Wondratschek, H., and Laves, F.: Ultrarotuntersuchungen
über den Einbau von H in natürlichem Quarz. Zeitschrift für
Elektrochemie, Berichte der Bunsengesellschaft für physikalische Chemie,
65, 735–750, https://doi.org/10.1002/bbpc.19610650905, 1961.
Cordier, P. and Doukhan, J. C.: Water speciation in quartz:a near-infrared
study, Am. Mineral., 76, 361–369, 1991.
De Leeuw, N. H.: Density functional theory calculations of
hydrogen-containing defects in forsterite, periclase, and α-quartz,
J. Phys. Chem. B, 105, 9747–9754, https://doi.org/10.1021/jp0109978, 2001.
Doukhan, J. C.: Lattice-defects and mechanical-behaviour of quartz
SiO2, J. Phys. III, 5, 1809–1832,
https://doi.org/10.1051/jp3:1995228,1995.
Doukhan, J. C. and Paterson, M. S.: Solubility of water in quartz – A
revision, Bull Mineral, 109, 193–198, 1986.
Farver, J. R. and Yund, R. A.: Oxygen diffusion in quartz: Dependence on
temperature and water fugacity, Chem. Geol., 90, 55–70,
https://doi.org/10.1016/0009-2541(91)90033-N, 1991.
Frigo, C., Stalder, R., and Hauzenberger, C. A.: OH defects in quartz in
granitic systems doped with spodumene, tourmaline and/or apatite:
Experimental investigations at 5-20 kbar, Phys. Chem. Minerals, 43, 717–723,
https://doi.org/10.1007/s00269-016-0828-3, 2016.
Geiger, C. A. and Rossman, G. R.: IR spectroscopy and OH− in silicate
garnet: The long quest to document the hydrogarnet substitution, Am.
Mineral., 103, 384–393, https://doi.org/10.2138/am-2018-6160CCBY, 2018.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C.,
Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de
Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U.,
Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N.,
Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L.,
Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A.,
Umari, P., and Wentzcovitch, R. M.: Quantum ESPRESSO: a modular and
open-source software project for quantum simulations of materials, J. Phys.:
Cond. Mat., 21, 395502, https://doi.org/10.1088/0953-8984/21/39/395502,
2009.
Griggs, D. T. and Blacic, J. D.: Quartz: Anomalous Weakness of Synthetic
Crystals, Science, 147, 292–295, https://doi.org/10.1126/science.147.3655.292, 1965.
Griggs, D. T., Blacic, J. D., Christie, J. M., McLaren, A. C., and Frank F.
C.: Hydrolytic weakening of quartz crystals, Science, 152, 674,
https://doi.org/10.1126/science.152.3722.674-a , 1966.
Guo, H. and Audétat, A.: Gold diffusion into and out of quartz-hosted
fluid inclusions during re-equilibration experiments at 600–800 ∘C and 2 kbar, Chem. Geol., 476, 1–10,
https://doi.org/10.1016/j.chemgeo.2017.09.031, 2018.
Halliburton, L. E., Koumvakalis, N., Markes, M. E., and Martin, J. J.:
Radiation effects in crystalline SiO2: The role of aluminum, J. App.
Phys., 52, 3565–3574, https://doi.org/10.1063/1.329138, 1981.
Hamann, D. R.: Generalized gradient theory for silica phase transitions,
Phys. Rev. Lett., 76, 660, https://doi.org/10.1103/PhysRevLett.76.660, 1996.
Hamann, D. R.: Optimized norm-conserving Vanderbilt pseudopotentials, Phys.
Rev. B, 88, 085117, https://doi.org/10.1103/PhysRevB.88.085117, 2013.
Ingrin, J., Kovacs, I., Deloule, E., Balan, E., Blanchard, M., Kohn, S. C.,
and Hermann, J.: Identification of hydrogen defects linked to boron
substitution in forsterite and olivine, Am. Mineral., 99, 2138–2141,
https://doi.org/10.2138/am-2014-5049, 2014.
Karampelas, S., Fritsch, E., Zorba, T., Paraskevopoulos, K. M., and
Sklavounos, S.: Distinguishing natural from synthetic amethyst: the presence
and shape of the 3595 cm−1 peak, Mineral. Petrol., 85, 45–52,
https://doi.org/10.1007/s00710-005-0101-9, 2005.
Kats, A.: Hydrogen in alpha quartz, Philips Res. Rep., 17, 133–279, 1962.
Keppler, H. and Smyth, J. R. (Eds): Water in nominally anhydrous minerals, Rev. Mineral. Geochem., vol. 62, The Mineralogical Society of America, Chantilly,
Virginia, 2006.
Koch-Müller, M. and Rhede, D.: IR absorption coefficients for water in
nominally anhydrous high-pressure minerals, Am. Mineral., 95, 770–775,
https://doi.org/10.2138/am.2010.3358, 2010.
Krefft, C. B.: Effects of high-temperature electrolysis on the coloration
characteristics and OH-absorption bands in alpha-quartz, Rad. Eff., 26,
249–259, https://doi.org/10.1080/00337577508232998, 1975.
Kronenberg, A. K., Kirby, S. H., Aines, R. D., and Rossman, G. R.:
Solubility and diffusional uptake of hydrogen in quartz at high water
pressures: Implications for hydrolytic weakening, J. Geophys. Res.-Sol.
Ea., 91, 12723–12741, https://doi.org/10.1029/JB091iB12p12723, 1986.
Lemaire, C., Kohn, S. C., and Brooker, R. A.: The effect of silica activity
on the incorporation mechanisms of water in synthetic forsterite: a
polarised infrared spectroscopic study, Cont. Mineral. Petrol., 147, 48–57,
https://doi.org/10.1007/s00410-003-0539-x, 2004.
Levien, L., Prewitt, C. T., and Weidner, D. J.: Structure and elastic
properties of quartz at pressure, Am. Mineral., 65, 920–930, 1980.
Libowitzky, E. and Rossman, G. R.: An IR calibration for water in minerals,
Am. Mineral., 82, 1111–1115, https://doi.org/10.2138/am-1997-11-1208, 1997.
Lin, J. S., Payne, M. C., Heine, V., and McConnell, J. D. C.: Ab-initio
calculations on (OH)4 defects in α-quartz, Phys. Chem.
Mineral., 21, 150–155, https://doi.org/10.1007/BF00203145, 1994.
Lipson, H. G. and Kahan, A.: Infrared characterization of aluminum and
hydrogen defect centers in irradiated quartz, J. Appl. Phys., 58, 963–970,
https://doi.org/10.1063/1.336174, 1985.
Ma, Y., Foster, A. S., and Nieminem, R. N.: Reactions and clustering of
water with silica surface, J. Chem. Phys., 122, 144709,
https://doi.org/10.1063/1.1878652, 2005.
Mackwell, S. J. and Paterson, M. S.: Water-related diffusion and deformation
effects in quartz at pressures of 1500 and 300 MPa, Geoph. Monog.
Series, 31, 141–150, https://doi.org/10.1029/GM031p0141,1985.
McConnell, J. D. C., Lin, J. S., and Heine, V.: The solubility of
[4H]Si defects in α-quartz and their role in the formation of
molecular water and related weakening on heating, Phys. Chem. Minerals, 22,
357–366, https://doi.org/10.1007/BF00213332, 1995.
Méheut, M., Lazzeri, M., Balan, E., and Mauri, F.: Equilibrium isotopic
fractionation between kaolinite, quartz and water: prediction from
first-principles density-functional theory, Geochim. Cosmochim. Ac., 71,
3170–3181, https://doi.org/10.1016/j.gca.2007.04.012, 2007.
Momma, K. and Izumi, F.: VESTA 3 for three-dimensional visualization of
crystal, volumetric and morphology data, J. Appl. Crystallogr., 44,
1272–1276, https://doi.org/10.1107/S0021889811038970, 2011.
Müller, A. and Koch-Müller, M.: Hydrogen speciation and trace
element contents of igneous, hydrothermal and metamorphic quartz from
Norway, Mineral. Mag., 73, 569–583,
https://doi.org/10.1180/minmag.2009.073.4.569, 2009.
Myers, M. L., Wallace, P. J., and Wilson, C. J. N.: Inferring magma ascent
timescales and reconstructing conduit processes in explosive rhyolitic
eruptions using diffusive losses of hydrogen from melt inclusions, J. Volc.
Geotherm. Res., 369, 95–112,
https://doi.org/10.1016/j.jvolgeores.2018.11.009, 2019.
Nasdala, L., Beran, A., Libowitzky, E., and Wolf, D.: The incorporation of
hydroxyl groups and molecular water in natural zircon (ZrSiO4), Am. J.
Science, 301, 831–857, https://doi.org/10.2475/ajs.301.10.831, 2001.
Nobes, R. H., Akhmatskaya, E. V., Milman, V., White, J. A., Winkler, B., and
Pickard, C. J.: An ab initio study of hydrogarnets, Am. Mineral., 85,
1706–1715, https://doi.org/10.2138/am-2000-11-1214, 2000.
Padrón-Navarta, J. A. and Hermann, J.: A subsolidus olivine water
solubility equation for the Earth's upper mantle, J. Geophys. Res.-Sol.
Ea., 122, 9862–9880, https://doi.org/10.1002/2017JB014510, 2017.
Padrón-Navarta, J. A., Hermann, J., and O'Neill, H. S. C.: Site-specific
hydrogen diffusion rates in forsterite, Earth Planet. Sc. Lett., 392,
100–112, https://doi.org/10.1016/j.epsl.2014.01.055, 2014.
Pankrath, R.: Polarized IR spectra of synthetic smoky quartz, Phys. Chem.
Minerals, 17, 681–689, https://doi.org/10.1007/BF00202238, 1991.
Paterson, M. S.: The determination of hydroxyl by infrared absorption in
quartz, silicate glasses and similar materials, Bull Mineral, 105,
20–29, 1982.
Perdew, J. P., Burke, K., and Ernzerhof, M.: Generalized gradient
approximation made simple, Phys. Rev. Lett., 77, 3865–3868,
https://doi.org/10.1103/PhysRevLett.77.3865, 1996.
Potrafke, A., Stalder, R., Schmidt, B. C., and Ludwig, T.: OH defect
contents in quartz in a granitic system at 1–5 kbar, Contrib. Mineral.
Petrol., 174, 98, https://doi.org/10.1007/s00410-019-1632-0, 2019.
Rosa, A. L., El Barbary, A. A., Heggie, M. I., and Briddon, P. R.:
Structural and thermodynamic properties of water related defects in α-quartz, Phys. Chem. Minerals, 32, 323–331,
https://doi.org/10.1007/s00269-005-0005-6, 2005.
Rovetta, M. R., Holloway, J. R., and Blacic, J. D.: Solubility of hydroxyl
in natural quartz annealed in water at 900 ∘C and 1.5 GPa,
Geophys. Res. Lett., 13, 145–148, https://doi.org/10.1029/GL013i002p00145,
1986.
Rovetta, M. R., Blacic, J. D., Hervig, R. L., and Holloway, J. R.: An
experimental study of hydroxyl in quartz using infrared spectroscopy and ion
microprobe techniques, J. Geophys. Res.-Sol. Ea., 94, 5840–5850,
https://doi.org/10.1029/JB094iB05p05840, 1989.
Schlipf, M. and Gygi, F.: Optimization algorithm for the generation of ONCV
pseudopotentials, Comput. Phys. Comm., 196, 36–44,
https://doi.org/10.1016/j.cpc.2015.05.011, 2015.
Severs, M. J., Azbej, T., Thomas, J. B., Mandeville, C. W., and Bodnar, R.
J.: Experimental determination of H2O loss from melt inclusions during
laboratory heating: Evidence from Raman spectroscopy, Chem. Geol., 237,
358–371, https://doi.org/10.1016/j.chemgeo.2006.07.008, 2007.
Sibley, W. A., Martin, J. J., Wintersgill, M. C., and Brown, J. D.: The
effect of radiation on the OH− infrared absorption of quartz crystals,
J. Appl. Phys., 50, 5449–5452, https://doi.org/10.1063/1.326596, 1979.
Staats, P. A. and Kopp, O. C.: Studies on the origin of the 3400 cm−1
region infrared bands of synthetic and natural α-quartz, J. Phys.
Chem. Solids, 35, 1029–1033, https://doi.org/10.1016/S0022-3697(74)80118-6,
1974.
Stalder, R. and Konzett, J.: OH-defects in quartz in the system
quartz–albite–water and granite water between 5 and 25 kbar, Phys. Chem.
Minerals, 39, 817–827, https://doi.org/10.1007/s00269-012-0537-5, 2012.
Stalder, R. and Neuser, R. D.: OH-defects in detrital quartz grains:
potential for application as tool for provenance analysis and overview over
crustal average, Sediment. Geol., 294, 118–126,
https://doi.org/10.1016/j.sedgeo.2013.05.013, 2013.
Stalder, R., Potrafke, A., Billström, K., Skogby, H.,
Meinhold, G., Gögele, C., and Berberich, T.: OH defects
in quartz as monitor for igneous, metamorphic, and sedimentary processes,
Am. Mineral., 102, 1832–1842, https://doi.org/10.2138/am-2017-6107, 2017.
Stalder, R., von Eynatten, H., Costamoling, J., Potrafke, A., Dunkl, I., and
Meinhold, G.: OH in detrital quartz grains as tool for provenance analysis:
Case studies on various settings from Cambrian to Recent, Sediment. Geol.,
389, 121–126, https://doi.org/10.1016/j.sedgeo.2019.06.001, 2019.
Thomas, S.-M., Koch-Müller, M., Reichart, P., Rhede, D., Thomas, R.,
Wirth, R., and Matsyuk, S.: IR calibrations for water determination in
olivine, r-GeO2, and SiO2 polymorphs, Phys. Chem. Minerals, 36,
489–509, https://doi.org/10.1007/s00269-009-0295-1, 2009.
Tollan, P., Ellis, B., Troch, J., and Neukampf, J.: Assessing magmatic
volatile equilibria through FTIR spectroscopy of unexposed melt inclusions
and their host quartz: a new technique and application to the Mesa Falls
Tuff, Yellowstone, Contrib. Mineral. Petrol., 174, 24,
https://doi.org/10.1007/s00410-019-1561-y, 2019.
Yi, H., Balan, E., Gervais, C., Segalen, L., Fayon, F., Roche, D., Person,
A., Morin, G., Guillaumet, M., Blanchard, M., Lazzeri, M., and Babonneau,
F.: A carbonate-fluoride defect model for carbonate-rich fluorapatite, Am.
Mineral., 98, 1066–1069, https://doi.org/10.2138/am.2013.4445, 2013.
Zajacz, Z., Hanley, J. J., Heinrich, C. A., Halter, W. E., and Guillong, M.:
Diffusive reequilibration of quartz-hosted silicate melt and fluid
inclusions: Are all metal concentrations unmodified?, Geochim. Cosmochim.
Ac., 73, 3013–3027, https://doi.org/10.1016/j.gca.2009.02.023, 2009.
Short summary
Quartz is a very common form of almost pure silica. It can contain a small concentration of hydrogen-bearing defects whose nature is still debated. Here, we use a theoretical approach to unravel the atomic-scale geometry of these defects. Our findings help explain some important quartz properties.
Quartz is a very common form of almost pure silica. It can contain a small concentration of...
