European Journal of Mineralogy
European Journal of Mineralogy
European Journal of Mineralogy
Articles | Volume 35, issue 1
Articles | Volume 35, issue 1
https://doi.org/10.5194/ejm-35-105-2023
© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.
Special issue:
https://doi.org/10.5194/ejm-35-105-2023
© Author(s) 2023. This work is distributed under
the Creative Commons Attribution 4.0 License.
Articles | Volume 35, issue 1
Research article
 | 
16 Feb 2023
Research article |  | 16 Feb 2023

Effect of Fe–Fe interactions and X-site vacancy ordering on the OH-stretching spectrum of foitite

Etienne Balan, Guillaume Radtke, Chloé Fourdrin, Lorenzo Paulatto, Heinrich A. Horn, and Yves Fuchs

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Cited articles

Andreozzi, G. B., Bosi, F., and Longo, M.: Linking Mössbauer and structural parameters in elbaite-schorl-dravite tourmalines, Am. Mineral., 93, 658–666, https://doi.org/10.2138/am.2008.2721, 2008. 
Balan, E.: Theoretical infrared spectra of OH defects in corundum (α-Al2O3), Eur. J. Miner., 32, 457–467, https://doi.org/10.5194/ejm-32-457-2020, 2020. 
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. 
Baroni, S., de Gironcoli, S., Dal Corso, A., and Giannozzi, P.: Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys., 73, 515–561, https://doi.org/10.1103/RevModPhys.73.515, 2001. 
Berryman, E. J., Wunder, B., Ertl, A., Koch-Müller, M., Rhede, D., Scheidl, K, Giester, G., and Heinrich, W.: Influence of the X-site composition on tourmaline's crystal structure: investigation of synthetic K-dravite, dravite, oxy-uvite, and magnesio-foitite using SREF and Raman spectroscopy, Phys. Chem. Miner., 43, 83–102, https://doi.org/10.1007/s00269-015-0776-3, 2015. 
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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.
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