Articles | Volume 33, issue 5
https://doi.org/10.5194/ejm-33-647-2021
© Author(s) 2021. 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-33-647-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
27 Oct 2021
Research article |
| 27 Oct 2021
| 27 Oct 2021
First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite
Etienne Balan
CORRESPONDING AUTHOR
Sorbonne Université, CNRS, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Emmanuel Fritsch
Sorbonne Université, CNRS, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Institut de Recherche pour le Développement (IRD), Centre de
Nouméa, 101 Promenade Roger Laroque, Anse Vata, 98848 Nouméa, New
Caledonia
Guillaume Radtke
Sorbonne Université, CNRS, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Lorenzo Paulatto
Sorbonne Université, CNRS, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Farid Juillot
Sorbonne Université, CNRS, MNHN, Institut de Minéralogie, de
Physique des Matériaux et de Cosmochimie (IMPMC), 4 place Jussieu, 75252
Paris CEDEX 05, France
Institut de Recherche pour le Développement (IRD), Centre de
Nouméa, 101 Promenade Roger Laroque, Anse Vata, 98848 Nouméa, New
Caledonia
Fabien Baron
Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP),
CNRS UMR 7285, Université de Poitiers, 6 rue Michel Brunet, 86073,
Poitiers CEDEX 9, France
Sabine Petit
Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP),
CNRS UMR 7285, Université de Poitiers, 6 rue Michel Brunet, 86073,
Poitiers CEDEX 9, France
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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.
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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.
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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
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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.
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.
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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.
Interpretation of vibrational spectra of serpentines is complexified by the common occurrence of...
