Articles | Volume 34, issue 2
Eur. J. Mineral., 34, 239–251, 2022
https://doi.org/10.5194/ejm-34-239-2022
Eur. J. Mineral., 34, 239–251, 2022
https://doi.org/10.5194/ejm-34-239-2022
Research article
13 Apr 2022
Research article | 13 Apr 2022

Theoretical OH stretching vibrations in dravite

Yves Fuchs et al.

Related authors

Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite
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
Vibrational spectroscopic study of three Mg–Ni mineral series in white and greenish clay infillings of the New Caledonian Ni-silicate ores
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
Characterization and origin of the Mn-rich patinas formed on Lunéville château sandstones
Laure Gatuingt, Stéphanie Rossano, Jean-Didier Mertz, Chloé Fourdrin, Olivier Rozenbaum, Quentin Lemasson, Solenn Reguer, Nicolas Trcera, and Bruno Lanson
Eur. J. Mineral., 33, 687–702, https://doi.org/10.5194/ejm-33-687-2021,https://doi.org/10.5194/ejm-33-687-2021, 2021
Short summary
First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite
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
Structural, textural, and chemical controls on the OH stretching vibrations in serpentine-group minerals
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

Related subject area

Spectroscopic methods applied to minerals
Molecular overtones and two-phonon combination bands in the near-infrared spectra of talc, brucite and lizardite
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
Non-destructive determination of the biotite crystal chemistry using Raman spectroscopy: how far we can go?
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
Short summary
Crystallographic orientation mapping of lizardite serpentinite by Raman spectroscopy
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
Short summary
The effect of Co substitution on the Raman spectra of pyrite: potential as an assaying tool
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
Short summary
First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite
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

Cited articles

Balan, E.: Theoretical infrared spectra of OH defects in corundum (α-Al2O3), Eur. J. Mineral., 32, 457–467, https://doi.org/10.5194/ejm-32-457-2020, 2020. 
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., Saitta, A. M., Mauri, F., Lemaire, C., and Guyot, F.: First-principles calculation of the infrared spectrum of lizardite, Am. Mineral., 87, 1286–1290, https://doi.org/10.2138/am-2002-1003, 2002. 
Balan, E., Lazzeri, M., Saitta, A. M., Allard, T., Fuchs, Y., and Mauri, F.: First-principles study of OH stretching modes in kaolinite, dickite and nacrite, Am. Mineral., 90, 50–60, https://doi.org/10.2138/am.2005.1675, 2005. 
Balan, E., Lazzeri, M., Delattre, S., Meheut, M., Refson, K., and Winkler, B.: Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen- phonon calculations, Phys. Chem. Miner., 34, 621–625, https://doi.org/10.1007/s00269-007-0176-4, 2007. 
Download
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.