Articles | Volume 32, issue 5
https://doi.org/10.5194/ejm-32-469-2020
© 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-32-469-2020
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
18 Sep 2020
Research article |
| 18 Sep 2020
| 18 Sep 2020
In situ micro-FTIR spectroscopic investigations of synthetic ammonium phengite under pressure and temperature
Nada Abdel-Hak
CORRESPONDING AUTHOR
Section 3.6: Chemistry and Physics of Earth Materials, Deutsches
GeoForschungsZentrum (GFZ), Telegrafenberg, 14473 Potsdam, Germany
Institute of Applied Geosciences, Technische Universität Berlin
(TUB), 10623 Berlin, Germany
Bernd Wunder
Section 3.6: Chemistry and Physics of Earth Materials, Deutsches
GeoForschungsZentrum (GFZ), Telegrafenberg, 14473 Potsdam, Germany
Ilias Efthimiopoulos
Section 3.6: Chemistry and Physics of Earth Materials, Deutsches
GeoForschungsZentrum (GFZ), Telegrafenberg, 14473 Potsdam, Germany
Monika Koch-Müller
Section 3.6: Chemistry and Physics of Earth Materials, Deutsches
GeoForschungsZentrum (GFZ), Telegrafenberg, 14473 Potsdam, Germany
Institute of Applied Geosciences, Technische Universität Berlin
(TUB), 10623 Berlin, Germany
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Christian Lathe, Monika Koch-Müller, Bernd Wunder, Oona Appelt, Melanie Sieber, Shrikant Bhat, and Robert Farla
Eur. J. Mineral., 35, 1149–1157, https://doi.org/10.5194/ejm-35-1149-2023, https://doi.org/10.5194/ejm-35-1149-2023, 2023
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We examined the reaction phase A plus high-P clinoenstatite to forsterite plus water (Reaction 1) by means of in situ X-ray diffraction measurements with the large volume press at the synchrotron PETRA III, Hamburg. Contrary to other studies, in which all experiments on Reaction (1) were performed at a water activity of 1, the reversed experiments presented in this study were performed at reduced water activity with mole fractions of about XH2O = XCO2 = 0.5.
Melanie J. Sieber, Max Wilke, Oona Appelt, Marcus Oelze, and Monika Koch-Müller
Eur. J. Mineral., 34, 411–424, https://doi.org/10.5194/ejm-34-411-2022, https://doi.org/10.5194/ejm-34-411-2022, 2022
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Carbonates reduce the melting point of the mantle, and carbonate melts produced in low-degree melting of a carbonated mantle are considered the precursor of CO2-rich magmas. We established experimentally the melting relations of carbonates up to 9 GPa, showing that Mg-carbonates melt incongruently to periclase and carbonate melt. The trace element signature of carbonate melts parental to kimberlites is approached by melting of Mg-rich carbonates.
Christian Lathe, Monika Koch-Müller, Bernd Wunder, Oona Appelt, Shrikant Bhat, and Robert Farla
Eur. J. Mineral., 34, 201–213, https://doi.org/10.5194/ejm-34-201-2022, https://doi.org/10.5194/ejm-34-201-2022, 2022
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The equilibrium phase of A + HP clinoenstatite = forsterite + water was experimentally investigated at aH2O = 1 in situ. In cold subducting slabs, it is of relevance to transport water to large depths, initiating the formation of dense hydrous magnesium silicate (DHMS). At normal gradients, the huge water amount from this reaction induces important processes within the overlying mantle wedge. We additionally discuss the relevance of this reaction for intermediate-depth earthquake formation.
Monika Koch-Müller, Oona Appelt, Bernd Wunder, and Richard Wirth
Eur. J. Mineral., 33, 675–686, https://doi.org/10.5194/ejm-33-675-2021, https://doi.org/10.5194/ejm-33-675-2021, 2021
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Dense hydrous magnesium silicates, like the 3.65 Å phase, are thought to cause deep earthquakes. We investigated the dehydration of the 3.65 Å phase at P and T. In both directions of the investigated simple reaction, additional metastable water-rich phases occur. The observed extreme reduction in grain size in the dehydration experiments might cause mechanical instabilities in the Earth’s mantle and, finally, induce earthquakes.
Nicole Biedermann, Elena Bykova, Wolfgang Morgenroth, Ilias Efthimiopoulos, Jan Mueller, Georg Spiekermann, Konstantin Glazyrin, Anna Pakhomova, Karen Appel, and Max Wilke
Eur. J. Mineral., 32, 575–586, https://doi.org/10.5194/ejm-32-575-2020, https://doi.org/10.5194/ejm-32-575-2020, 2020
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Carbonates play a key role in the chemistry and dynamics of our planet. The role of SrCO3 in the deep mantle has received little attention due to its low abundance. However, knowing the high-pressure phase behaviour of natural carbonates across its full compositional range is essential to evaluate effects of chemical substitution in the system of deep-Earth carbonates. We performed powder and single-crystal X-ray diffraction up to 49 GPa and observed a phase transition in SrCO3 at around 26 GPa.
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Near-infrared signature of hydrothermal opal: a case study of Icelandic silica sinters
Vibrational properties of OH groups associated with divalent cations in corundum (α-Al2O3)
The effect of chemical variability and weathering on Raman spectra of enargite and fahlore
OH incorporation and retention in eclogite-facies garnets from the Zermatt–Saas area (Switzerland) and their contribution to the deep water cycle
Optimal Raman-scattering signal for estimating the Fe3+ content on the clinozoisite–epidote join
A framework for quantitative in situ evaluation of coupled substitutions between H+ and trace elements in natural rutile
Effect of Fe–Fe interactions and X-site vacancy ordering on the OH-stretching spectrum of foitite
Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite
Non-destructive determination of the biotite crystal chemistry using Raman spectroscopy: how far we can go?
Crystallographic orientation mapping of lizardite serpentinite by Raman spectroscopy
The effect of Co substitution on the Raman spectra of pyrite: potential as an assaying tool
Theoretical OH stretching vibrations in dravite
First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite
Structural, textural, and chemical controls on the OH stretching vibrations in serpentine-group minerals
The intracrystalline microstructure of Monte Fico lizardite, by optics, μ-Raman spectroscopy and TEM
First-principles modeling of the infrared spectrum of antigorite
A Raman spectroscopic study of the natural carbonophosphates Na3MCO3PO4 (M is Mn, Fe, and Mg)
Local mode interpretation of the OH overtone spectrum of 1:1 phyllosilicates
Low-temperature infrared spectrum and atomic-scale structure of hydrous defects in diopside
Theoretical infrared spectra of OH defects in corundum (α-Al2O3)
Maxime Pineau, Boris Chauviré, and Benjamin Rondeau
Eur. J. Mineral., 35, 949–967, https://doi.org/10.5194/ejm-35-949-2023, https://doi.org/10.5194/ejm-35-949-2023, 2023
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We study Icelandic silica sinter samples formed in hot-spring environments to evaluate the effect of both temperature and microstructure on the spectral properties of hydrothermal opal. We show that spectral changes can be related to different parameters such as fluid temperatures, hydrodynamics, microbial activity, and silica micro-textures, which are specific to their environment of formation within hot-spring geothermal contexts.
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
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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.
Khulan Berkh, Juraj Majzlan, Jeannet A. Meima, Jakub Plášil, and Dieter Rammlmair
Eur. J. Mineral., 35, 737–754, https://doi.org/10.5194/ejm-35-737-2023, https://doi.org/10.5194/ejm-35-737-2023, 2023
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Since As is detrimental to the environment, the As content of ores should be reduced before it is released into the atmosphere through a smelting process. Thus, Raman spectra of typical As minerals were investigated, and these can be used in the industrial removal of As-rich ores prior to the ore beneficiation. An additional objective of our study was an investigation of the secondary products of enargite weathering. They play a decisive role in the release or retainment of As in the waste form.
Julien Reynes, Jörg Hermann, Pierre Lanari, and Thomas Bovay
Eur. J. Mineral., 35, 679–701, https://doi.org/10.5194/ejm-35-679-2023, https://doi.org/10.5194/ejm-35-679-2023, 2023
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Garnet is a high-pressure mineral that may incorporate very small amounts of water in its structure (tens to hundreds of micrograms per gram H2O). In this study, we show, based on analysis and modelling, that it can transport up to several hundred micrograms per gram of H2O at depths over 80 km in a subduction zone. The analysis of garnet from the various rock types present in a subducted slab allowed us to estimate the contribution of garnet in the deep cycling of water in the earth.
Mariko Nagashima and Boriana Mihailova
Eur. J. Mineral., 35, 267–283, https://doi.org/10.5194/ejm-35-267-2023, https://doi.org/10.5194/ejm-35-267-2023, 2023
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We provide a tool for fast preparation-free estimation of the Fe3+ content in Al–Fe3+ series epidotes by Raman spectroscopy. The peaks near 570, 600, and 1090 cm−1, originating from Si2O7 vibrations, strongly correlated with Fe content, and all three signals are well resolved in a random orientation. Among them, the 570 cm−1 peak is the sharpest and easily recognized. Hence, the linear trend, ω570 = 577.1(3) − 12.7(4)x, gives highly reliable Fe content, x, with accuracy ± 0.04 Fe3+ apfu.
Mona Lueder, Renée Tamblyn, and Jörg Hermann
Eur. J. Mineral., 35, 243–265, https://doi.org/10.5194/ejm-35-243-2023, https://doi.org/10.5194/ejm-35-243-2023, 2023
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Although rutile does not have water in its chemical formula, it can contain trace amounts. We applied a new measurement protocol to study water incorporation into rutile from eight geological environments. H2O in natural rutile can be linked to six crystal defects, most importantly to Ti3+ and Fe3+. Quantifying the H2O in the individual defects can help us understand relationships of trace elements in rutile and might give us valuable information on the conditions under which the rock formed.
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
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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
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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.
Stylianos Aspiotis, Jochen Schlüter, Günther J. Redhammer, and Boriana Mihailova
Eur. J. Mineral., 34, 573–590, https://doi.org/10.5194/ejm-34-573-2022, https://doi.org/10.5194/ejm-34-573-2022, 2022
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Combined Raman-scattering and wavelength-dispersive electron microprobe (WD-EMP) analyses of natural biotites expanding over the whole biotite solid-solution series demonstrate that the chemical composition of the MO6 octahedra, TO4 tetrahedra, and interlayer space can be non-destructively determined by Raman spectroscopy with relative uncertainties below 8 %. The content of critical minor elements such as Ti at the octahedral site can be quantified as well with a relative error of ~ 20 %.
Matthew S. Tarling, Matteo Demurtas, Steven A. F. Smith, Jeremy S. Rooney, Marianne Negrini, Cecilia Viti, Jasmine R. Petriglieri, and Keith C. Gordon
Eur. J. Mineral., 34, 285–300, https://doi.org/10.5194/ejm-34-285-2022, https://doi.org/10.5194/ejm-34-285-2022, 2022
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Rocks containing the serpentine mineral lizardite occur in many tectonic settings. Knowing the crystal orientation of lizardite in these rocks tells us how they deform and gives insights into their physical properties. The crystal orientation of lizardite is challenging to obtain using standard techniques. To overcome this challenge, we developed a method using Raman spectroscopy to map the crystal orientation of lizardite with minimal preparation on standard thin sections.
Khulan Berkh and Dieter Rammlmair
Eur. J. Mineral., 34, 259–274, https://doi.org/10.5194/ejm-34-259-2022, https://doi.org/10.5194/ejm-34-259-2022, 2022
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Common energy dispersive methods cannot accurately analyze low concentrations of cobalt in pyrite due to the overlapping of cobalt and iron peaks. The Raman method, on the other hand, has been shown to be very sensitive to a trace amount of cobalt. In addition, it can be applied on a rough surface, does not require a vacuum chamber, and operates with a laser instead of X-rays. Thus, Raman has the potential to be used as an assaying tool for Co-bearing pyrite.
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
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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.
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
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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
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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.
Giancarlo Capitani, Roberto Compagnoni, Roberto Cossio, Serena Botta, and Marcello Mellini
Eur. J. Mineral., 33, 425–432, https://doi.org/10.5194/ejm-33-425-2021, https://doi.org/10.5194/ejm-33-425-2021, 2021
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Unusually large lizardite (Lz) crystals from Monte Fico serpentinites, Elba (Mellini and Viti, 1994), have allowed several subsequent studies. During a µ-Raman study of serpentine minerals (Compagnoni et al., 2021), the careful microscopic examination of this Lz showed
spongymicrostructure. TEM observations confirmed that the Lz hosts voids, filled with chrysotile and polygonal serpentine; their mutual relationships indicate that Lz grew up with a skeletal habit and fibres epitactically.
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
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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.
Evgeniy Nikolaevich Kozlov, Ekaterina Nikolaevna Fomina, Vladimir Nikolaevich Bocharov, Mikhail Yurievich Sidorov, Natalia Sergeevna Vlasenko, and Vladimir Vladimirovich Shilovskikh
Eur. J. Mineral., 33, 283–297, https://doi.org/10.5194/ejm-33-283-2021, https://doi.org/10.5194/ejm-33-283-2021, 2021
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Carbonophosphates (sidorenkite, bonshtedtite, and bradleyite) with the general formula Na3MCO3PO4 (M is Mn, Fe, and Mg) are often found in inclusions of carbonatite and kimberlite minerals. This article presents the results of Raman spectroscopic study and a simple algorithm for diagnosing mineral phases of the carbonophosphate group. This work may be of interest both to researchers of carbonatites and/or kimberlites and to a wide range of specialists in the field of Raman spectroscopy.
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
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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.
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
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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
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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.
Cited articles
Bentabol, M. and Cruz, M. D. R.: NH4 for K substitution in dioctahedral
mica sythesized at 200 ∘C, Appl. Clay Sci., 126, 268–277,
https://doi.org/10.1016/j.clay.2016.03.025, 2016.
Beran, A., Voll, D., and Schneider, H.: IR spectroscopy as a tool for the
characterisation of ceramic precursor phases, in: Spectroscopic methods in
mineralogy, edited by: Beran, A. and Libowitzky, E., Eötvös
University Press, Budapest, 189–224, https://doi.org/10.1180/EMU-notes.6.5,
2004.
Burns, R.: Mineralogical Applications of Crystal Field Theory (Cambridge
Topics in Mineral Physics and Chemistry), Cambridge University Press,
https://doi.org/10.1017/CBO9780511524899,1993.
Busigny, V., Cartigny, P., Philippot, P., and Javoy, M.: Ammonium
quantification in muscovite by infrared spectroscopy, Chem. Geol., 198,
21–31, https://doi.org/10.1016/S0009-2541(02)00420-5, 2003.
Busigny, V., Cartigny, P., Philippot, P., and Javoy, M.: Quantitative
analysis of ammonium in biotite using infrared spectroscopy, Am. Mineral.,
89, 1625–1630, https://doi.org/10.2138/am-2004-11-1206, 2004.
Chopin, C. and Maluski, H.: 40Ar-39Ar dating of high pressure
metamorphic micas from the Gran Paradiso area (Western Alps): Evidence
against the blocking temperature concept, Contrib. Mineral. Petr., 74,
109–122, https://doi.org/10.1007/BF01131997, 1980.
Efthimiopoulos, I., Müller, J., Winkler, B., Otzen, C., Harms, M.,
Schade, U., and Koch-Müller, M.: Vibrational response of strontianite at
high pressures and high temperatures and construction of P–T phase diagram,
Phys. Chem. Miner., 46, 27–35, https://doi.org/10.1007/s00269-018-0984-8,
2019.
Erd, R. C., White, D. E., Fahey, J. J., and Lee, D. E.: Buddingtonite, an
ammonium feldspar with zeolitic water, Am. Mineral., 49, 831–850,
1964.
Goryainov, S. V., Krylov, A. S., Polyansky, O. P., and Vtyurin, A. N.: In-situ Raman study of phengite compressed in water medium under simultaneously
high P–T parameters, J. Raman Spectrosc., 48, 1431–1437,
https://doi.org/10.1002/jrs.5112, 2017.
Hall, A., Pereira, M. D., and Bea, F.: The abundance of ammonium in the
granites of central Spain, and the behaviour of the ammonium ion during
anatexis and fractional crystallization, Miner. Petrol., 56, 105–123,
https://doi.org/10.1007/BF01162659, 1996.
Harlov, D. E., Andrut, M., and Melzer, S.: Characterization of
NH4-phlogopite (NH4)(Mg3)[AlSi3O10](OH)2 and
ND4-phlogopite (ND4)(Mg3)[AlSi3O10](OD)2
using IR spectroscopy and Rietveld refinement of XRD spectra, Phys. Chem.
Miner., 28, 77–86, https://doi.org/10.1007/s002690000138, 2001.
Harris, D. C. and Bertolucci, M. D.: Symmetry and spectroscopy: An introduction to vibrational and electronic spectroscopy, Dover Publ., New York, 550 pp., 1989.
Herzberg, G.: Molecular Spectra and Molecular Structure, in: Infrared
and Raman spectra of polyatomic molecules, Van Nostrand, Princeton, 1966.
Higashi, S.: Tobelite, a new ammonium dioctahedral mica, Mineral.
J., 11, 138–146, https://doi.org/10.2465/minerj.11.138, 1982.
Higashi, S.: Ammonium-bearing mica and mica/smectite of several pottery
stone and pyrophyllite deposits in Japan: their mineralogical properties and
utilization, Appl. Clay Sci., 16, 171–184,
https://doi.org/10.1016/S0169-1317(99)00052-6, 2000.
Hornig, D. F., White, H. F., and Reding, F. P.: The infrared spectra of
crystalline H2O, D2O and HDO, Spectrochim. Acta, 12, 338–349,
https://doi.org/10.1016/0371-1951(58)80060-0, 1958.
Kearley, G. J. and Oxton, L. A.: Recent advances in the vibrational
spectroscopy of ammonium ion in crystal, in: Advances in Infrared and Raman
Spectroscopy, edited by: Clark, R. J. H. and Hesters, R. E., Wiley, New
York, 10 pp., 1983.
Keller, L. M., Abart, R., Schmid, S. M., and De Capitani, C.: Phase
relations and chemical composition of phengite and paragonite in pelitic
schists during decompression: a case study from Monte Rosa Nappe and
Camughera-Moncucca Unit, Western Alps, J. Petrol., 46, 2145–2166,
https://doi.org/10.1093/petrology/egi051, 2005.
Knop, O., Oxton, I. A., Westerhaus, W. J., and Falk, M.: Infrared Spectra
of the Ammonium Ion in Crystals. Part 10—Low-temperature transitions in
the perovskites NH4MF3 (M = Mn, Co, Zn), J. Chem. Soc. Farad. T., 77, 309–320, https://doi.org/10.1039/F29817700309,
1981.
Koch-Müller, M., Jahn, S., Birkholz, N., Ritter, E., and Schade, U.:
Phase transitions in the system CaCO3 at high P and T determined by in situ
vibrational spectroscopy in diamond anvil cells and first-principles
simulations, Phys. Chem. Miner., 43, 545–561,
https://doi.org/10.1007/s00269-016-0815-8, 2016.
Libowitzky, E.: Correlation of O-H stretching frequencies and
O-H...O hydrogen bond lengths in minerals, Monatsh. Chem., 130,
1047–1059, https://doi.org/10.1007/BF03354882, 1999.
Liu, W. D., Yang, Y., Busigny, V., and Xia, Q. K.: Intimate link between
ammonium loss of phengite and the deep Earth's water cycle, Earth Planet.
Sc. Lett., 513, 95–102, https://doi.org/10.1016/j.epsl.2019.02.022, 2019.
Mao, H. K., Xu, J., and Bell, P. M.: Calibration of the ruby pressure gauge
to 800 kbar under quasi-hydrostatic conditions, J. Geophys. Res., 91,
4673–4676, https://doi.org/10.1029/JB091iB05p04673, 1986.
Marty, B.: The origins and concentrations of water, carbon, nitrogen and
noble gases on Earth, Earth Planet. Sc. Lett., 313–314, 56–66,
https://doi.org/10.1016/j.epsl.2011.10.040, 2012.
Massonne, H.-J. and Schreyer, W.: High-pressure syntheses and X-ray
properties of white micas in the system
McKeown, D. A., Bell, M. I., and Etz, E. S.: Vibrational analysis of the
dioctahedral mica: 2M1 muscovite, Am. Mineral., 84, 1041–1048,
https://doi.org/10.2138/am-1999-7-806, 1999.
Melzer, S. and Wunder, B.: Island-arc basalt alkali ratios: Constraints from
phengite-fluid partitioning experiments, Geology, 28, 583–586,
https://doi.org/10.1130/0091-7613(2000)28<583:IBARCF>2.0.CO;2, 2000.
Mikhail, S. and Sverjensky, D. A.: Nitrogen speciation in upper mantle
fluids and the origin of Earth's nitrogen-rich atmosphere, Nat. Geosci., 7,
816–819, https://doi.org/10.1038/ngeo2271, 2014.
Mingram, B. and Bräuer, K.: Ammonium concentration and nitrogen isotope
composition in metasedimentary rocks from different tectonometamorphic units
of the Europen Variscan Belt, Geochim. Cosmochim. Ac., 65, 273–287,
https://doi.org/10.1016/S0016-7037(00)00517-2, 2001.
Mirwald, P. W. and Massonne, H. -J.: Quartz-coesite transition and the
comparative friction measurements in piston-cylinder apparatus using
talc-alsimag glass (TAG) and NaCl high pressure cells: a discussion, Neues
Jb. Miner. Monat., 469–477, 1980.
Mookherjee, M., Redfern, S. A. T., Zhang, M., and Harlov, D. E.:
Orientational order-disorder of N(D,H)4+ in tobelite, Am. Mineral., 87,
1686–1691, https://doi.org/10.2138/am-2002-11-1218, 2002a.
Mookherjee, M., Redfern, S. A. T., Zhang, M., and Harlov, D. E.:
Orientational order-disorder of
Nakamoto, K.: Infrared and Raman spectra of inorganic and coordination compounds, Wiley, New York, 448 pp., 1978.
Niemann, R. G., Kontos, A. G., Palles, D., Kamitsos, E. I., Kaltzoglou, A.,
Brivio, F., Falaras, P., and Cameron, P. J.: Halogen Effects on Ordering and
Bonding of CH3NH
Ono, S.: Stability limits of hydrous minerals in sediment and mid-ocean
ridge basalt compositions: implications for water transport in subduction
zones, J. Geophys. Res., 103, 18253–18267,
https://doi.org/10.1029/98JB01351, 1998.
Pauling, L.: Rotational motion of molecules in crystals, Phys. Rev., 36,
430–443, https://doi.org/10.1103/PhysRev.36.430, 1930.
Poli, S. and Schmidt, M. W.: H2O transport and release in subduction
zones: Experimental constraints on basaltic and andesitic systems, J.
Geophys. Res.-Sol. Ea., 100, 22299–22314, https://doi.org/10.1029/95JB01570,
1995.
Poli, S. and Schmidt, M. W.: Petrology of Subducted Slabs, Annu. Rev. Earth
Pl. Sc., 30, 207–235,
https://doi.org/10.1146/annurev.earth.30.091201.140550, 2002.
Pöter, B., Gottschalk, M., and Heinrich, W.: Crystal-chemistry of
synthetic K-feldspar–buddingtonite and muscovite–tobelite solid solutions,
Am. Mineral., 92, 151–165, https://doi.org/10.2138/am.2007.2137, 2007.
Price, J. M., Crofton, M. W., and Lee, Y. T.: Vibrational spectroscopy of
the ammoniated ammonium ions NH
Rudloff-Grund, J., Brenker, F. E., Marquardt, K., Howell, D., Schreiber, A.,
O`Reilly, S. Y., Griffin, W. L., and Kaminsky, F. V.: Nitrogen
nanoinclusions in milky diamonds from Juina area, Mato Grosso State, Brazil,
Lithos, 265, 57–67, https://doi.org/10.1016/j.lithos.2016.09.022, 2016.
Schmidt, M. W.: Experimental constraints on recycling of potassium from
subducted oceanic crust, Science, 272, 1927–1930,
10.1126/science.272.5270.1927, 1996.
Schmidt, M. W. and Poli, S.: Experimentally based water budgets for
dehydrating slabs and consequences for arc magma generation, Earth Planet.
Sc. Lett., 163, 361–379, https://doi.org/10.1016/S0012-821X(98)00142-3,
1998.
Schuck, G., Többens, D. M., Koch-Müller, M., Efthimiopoulos, I. and
Schorr, S.: Infrared Spectroscopic Study of Vibrational Modes across the
Orthorhombic–Tetragonal Phase Transition in Methylammonium Lead Halide
Single Crystals, J. Phys. Chem. C, 122, 5227–5237,
https://doi.org/10.1021/acs.jpcc.7b11499, 2018.
Shannon, R.: Revised effective ionic radii and systematic studies of
interatomic distances in halides and chalcogenides, Acta Crystallogr. A, 32,
751–767, https://doi.org/10.1107/S0567739476001551, 1976.
Toby, B. H. and Von Dreele, R. B.: GSAS-II: the genesis of a modern
open-source all purpose crystallography software package, J. Appl.
Crystallogr., 46, 544–549, https://doi.org/10.1107/S0021889813003531, 2013.
Vennari, C. E., O'Bannon, E. F., and Williams, Q.: The ammonium ion in a
silicate under compression: infrared spectroscopy and powder X-ray
diffraction of NH4AlSi3O8-buddingtonite to 30 GPa, Phys.
Chem. Miner., 44, 149–161, https://doi.org/10.1007/s00269-016-0844-3, 2017.
Watenphul, A., Wunder, B., and Heinrich, W.: High-pressure ammonium-bearing
silicates: Implications for nitrogen and hydrogen storage in the Earth's
mantle, Am. Mineral., 94, 283–292, https://doi.org/10.2138/am.2009.2995,
2009.
Watenphul, A., Wunder, B., Wirth, R., and Heinrich, W.: Ammonium-bearing clinopyroxene: A potential nitrogen reservoir in the Earth's mantle, Chem. Geol., 270, 240–248, https://doi.org/10.1016/j.chemgeo.2009.12.003, 2010.
Whitney, D. L. and Evans, B. W.: Abbreviations for names of
rock-forming minerals, Am. Mineral., 95,
185–187, https://doi.org/10.2138/am.2010.3371, 2010.
Wunder, B., Berryman, E., Plessen, B., Rhede, D., Koch-Müller, M., and
Heinrich, W.: Synthetic and natural ammonium-bearing tourmaline, Am.
Mineral., 100, 250–256, https://doi.org/10.2138/am-2015-5055, 2015.
Yang, Y., Busigny, V., Wang, Z. P., and Xia, Q. K.: The fate of ammonium in
phengite at high temperature, Am. Mineral., 102, 2244–2253,
https://doi.org/10.2138/am-2017-6094, 2017.
Yesilbas, M. and Boily, J.-F.: Thin ice films at mineral surfaces, J. Phys.
Chem. Lett., 7, 2849–2855, https://doi.org/10.1021/acs.jpclett.6b01037,
2016.
Zhang, M., Redfern, S. A., Salje, E. K., Carpenter, M. A., and Hayward, C.
L.: Thermal behavior of vibrational phonons and hydroxyls of muscovite in
dehydroxylation: In situ high-temperature infrared spectroscopic
investigations, Am. Mineral., 95, 1444–1457,
https://doi.org/10.2138/am.2010.3472, 2010.
Zedgenizov, D. A. and Litasov, K. L.: Looking for “missing” nitrogen in
the deep Earth, Am. Mineral., 102, 1769–1770,
https://doi.org/10.2138/am-2017-6218, 2017.
Short summary
The structural response of the NH4+ molecule to temperature and pressure changes is studied in ammonium phengite. The symmetry of the molecule is lowered by increasing P or decreasing T; the type and mechanism of this lowered symmetry is different in both cases. Devolatilisation (NH4+ and OH loss) of ammonium phengite is studied as well. This study confirms the wide stability range of phengite and its volatiles and thus has important implications for N and H recycling into the deep Earth.
The structural response of the NH4+ molecule to temperature and pressure changes is studied in...
