Articles | Volume 33, issue 5
Eur. J. Mineral., 33, 647–657, 2021
https://doi.org/10.5194/ejm-33-647-2021
Eur. J. Mineral., 33, 647–657, 2021
https://doi.org/10.5194/ejm-33-647-2021
Research article
27 Oct 2021
Research article | 27 Oct 2021

First-principles modeling of the infrared spectrum of Fe- and Al-bearing lizardite

Etienne Balan et al.

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Cited articles

Adebayo, G. A., Zhanabergenov, Zh., Ernazarov, U., Badmus, B. S., and Anusionwu, B. C.: First principles study of electronic structure, structural and optical properties of Mg3Si2O5(OH)4, Appl. Clay Sci., 93–94, 8–11, https://doi.org/10.1016/j.clay.2014.03.003, 2014. 
Bailey, S. W.: Odinite, a new dioctahedral-trioctahedral Fe3+-rich 1:1 clay mineral, Clay Minerals, 23, 237–247, https://doi.org/10.1180/claymin.1988.023.3.01, 1988. 
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. 
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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.