Articles | Volume 34, issue 2
https://doi.org/10.5194/ejm-34-239-2022
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, Chloé Fourdrin, and Etienne Balan

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Latest update: 25 Feb 2024
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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.