Connection between spectral features of B K edge XANES of minerals and the local structure

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In this Subject: <a title="Inorganic Chemistry" href="/content/subcat?j_subject=167&j_availability=">Inorganic Chemistry
By this author: &#352;ipr, O. ;&nbsp; &#352;im&#367;nek, A. ;&nbsp; Vack&#225;&#345;, J. ;&nbsp; Dalba, G. ;&nbsp; Rocca, F.

Authors: Šipr, O.; Šimůnek, A.; Vackář, J.; Dalba, G.; Rocca, F.

Source: Physics and Chemistry of Glasses - European Journal of Glass Science and Technology Part B, Volume 47, Number 4, August 2006 , pp. 412-418(7)

Publisher: Society of Glass Technology

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Abstract:

The potential of XANES spectroscopy for studying the structure of boron-containing compounds is assessed by theoretical modelling of B K edge spectra of minerals. Spectra arising from three-fold coordinated boron sites differ considerably from spectra arising from four-fold coordinated sites. The characteristic shape of the spectra is governed first of all by short range order and, to a lesser extent, by medium range order. Areas of main spectral peaks depend only on the coordination of the photoabsorbing site and can thus be used for quantifying the portion of boron atoms in BO₃ and in BO₄ units, in minerals as well as in glasses. The width of the main peak of spectrum at a four-fold coordinated boron site generally increases with the the spread of the B-O distances but deviations from this correlation may be substantial. In contrast to spectra of minerals, XANES of BPO₄ crystal is governed by long range order and is thus not a suitable model for studying XANES of borate glasses.

Document Type: Research article

Publication date: 2006-08-01