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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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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