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Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure

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Abstract

X-ray absorption spectroscopy at the Mg K-edge is used to obtain information on magnesium environment in minerals, silicate and alumino-silicate glasses. First-principles XANES calculations are performed for minerals using a plane-wave density functional formalism with core-hole effects treated in a supercell approach. The good agreement obtained between experimental and theoretical spectra provides useful information to interpret the spectral features. With the help of calculation, the position of the first peak of XANES spectra is related to both coordination and polyhedron distortion changes. In alumino-silicate glasses, magnesium is found to be mainly 5-fold coordinated to oxygen whatever the aluminum saturation index value. In silicate glasses, magnesium coordination increases from 4 in Cs-, Rb- and K-bearing glasses to 5 in Na- and Li-bearing glasses but remains equal as the polymerization degree of the glass varies. The variation of the C feature (position and intensity) is strongly related to the alkali type providing information on the medium range order.

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Notes

  1. Calculations were performed with PARATEC (PARAllel Total Energy Code) by B. Pfrommer, D. Raczkowski, A. Canning, S.G. Louie, Lawrence Berkeley National Laboratory (with contributions from F. Mauri, M. Cote, Y. Yoon, Ch. Pickard and P. Haynes). For more information see http://www.nersc.gov/projects/paratec.

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Acknowledgments

The authors are grateful to Sylvie Poissonnet for the recording of the microprobe analysis perforled at the CEA. We are grateful to Fabrice Brunet from Ecole Normale Supérieure de Paris for providing us the farringtonite sample. The staff of Swiss Light Source (SLS) is thanked for their assitance and technical support during Mg K-edge measurements. The theoretical part of this work was supported by the French computational institut of Orsay (Institut du Développement et des Ressources en Informatique Scientifique) under Projects Nos. 62015 and 72015.

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  1. Laboratoire Géomatériaux et Géologie de l’Ingénieur (G2I), Université Paris-Est, EA 4119, 5 bd Descartes, 77454, Marne la Vallée Cedex 2, France

    Nicolas Trcera & Stéphanie Rossano

  2. IMPMC, UMR7590, Universités Paris 6 et 7, CNRS, IPGP, 140 rue de Lourmel, 75015, Paris, France

    Delphine Cabaret

  3. Laboratoire de Minéralogie (USM 201), Muséum National d’Histoire Naturelle, CNRS UMR 7160, 61 rue Buffon, 75005, Paris, France

    François Farges

  4. CNRS UR1 Soleil, BP 48, 91192, Gif sur Yvette, France

    Anne-Marie Flank & Pierre Lagarde

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  1. Nicolas Trcera
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  2. Delphine Cabaret
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Correspondence to Stéphanie Rossano.

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Trcera, N., Cabaret, D., Rossano, S. et al. Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure. Phys Chem Minerals 36, 241–257 (2009). https://doi.org/10.1007/s00269-008-0273-z

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