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Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

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Abstract

This work aims at studying the influence of structural parameters on computations of the 93Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure used for the calculation of the spectroscopic properties.

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Authors and Affiliations

  1. Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes, Rennes, France

    I. Saouli, S. Landron, B. Peric, C. Kouvatas, L. Le Pollès & R. Gautier

  2. Faculté des Sciences et de la Technologie et Sciences de la Matière, Université Merbah Kasdi-Ouargla, Ouargla, Algeria

    I. Saouli & A. Boutarfaia

  3. Laboratory for Solid-State and Complex Compounds Chemistry, Division of Materials Chemistry, Ruđer Bošković Institute, Zagreb, Croatia

    B. Peric

  4. Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, Toulouse, France

    J. Cuny

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  1. I. Saouli
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  2. S. Landron
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  3. B. Peric
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  4. A. Boutarfaia
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  5. C. Kouvatas
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  6. L. Le Pollès
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  7. J. Cuny
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Correspondence to R. Gautier.

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Saouli, I., Landron, S., Peric, B. et al. Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters. J Struct Chem 60, 412–419 (2019). https://doi.org/10.1134/S0022476619030090

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  • DOI: https://doi.org/10.1134/S0022476619030090

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