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Single-crystal structure and Raman spectroscopy of synthetic titanite analog CaAlSiO4F

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Abstract

Synthetic CaAlSiO4F, the Al-F analog of titanite, has been investigated using single-crystal synchrotron diffraction experiments at Beamline X06DA (Swiss Light Source, Paul Scherrer Institute, Villigen, Switzerland) and Raman spectroscopy. The presented structural model with 40 parameters was refined against 506 unique reflections to a final R o b s of 0.026 (space group A2/a, a = 6.9120(11), b = 8.5010(10), c = 6.435(2) Å, β = 114.670(11)°, and Z = 4) and exhibits less distorted coordination polyhedra than earlier models from powder data. Vibrational spectra were calculated in harmonic approximation at the Γ point from fully relaxed energy optimisations of the crystal structure, using 3D-periodic density functional theory with Gaussian basis sets and the software CRYSTAL06. The lattice parameters of the fully relaxed structure were in good agreement with the experimental values, with the calculated values 0.8 ± 0.4 % too large; the monoclinic angle was calculated 0.4° too large. The agreement of the calculated Raman frequencies with the observed ones was very good, with standard deviation ±3 cm−1 and maximum deviations of ±7 cm−1. Furthermore, a detailed discussion of the atomic displacements associated with each Raman mode is given.

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Acknowledgments

The authors thank H. Witting for manufacturing very helpful ‘SPINE standard base adapters’. The Dirac computer cluster of the HZB was used. H.K. thanks C. Hejny for help with additional Raman measurements and U.H. acknowledges financial support of the Austrian Science Fund (FWF): [P22013-N21].

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Authors and Affiliations

  1. Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, 6020, Innsbruck, Austria

    Hannes Krüger, Peter Tropper, Udo Haefeker & Volker Kahlenberg

  2. Department of Crystallography, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14109, Berlin, Germany

    Daniel M. Többens

  3. Swiss Light Source, Paul Scherrer Institute, 5232, Villigen, Switzerland

    Martin R. Fuchs & Vincent Olieric

  4. Research School of Earth Sciences, Australian National University, Canberra, Australia

    Ulrike Troitzsch

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  1. Hannes Krüger
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Krüger, H., Többens, D.M., Tropper, P. et al. Single-crystal structure and Raman spectroscopy of synthetic titanite analog CaAlSiO4F. Miner Petrol 109, 631–641 (2015). https://doi.org/10.1007/s00710-015-0393-3

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