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Ultrahigh-Field 25Mg NMR and DFT Study of Magnesium Borate Minerals

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    Ultrahigh-Field 25Mg NMR and DFT Study of Magnesium Borate Minerals
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    † College of Materials Science and Engineering, Tongji University, Shanghai 21000, China
    ‡ Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada
    § Institute of High Performance Computing, A*STAR, 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
    ∥ Department of Chemistry, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada
    ⊥ Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2, Canada
    # Department of Geological Sciences, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
    ∇ Fujian Provincial Key Laboratory of Advanced Materials, Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen 361005, Fujian Province, China
    *E-mail: (V.K.M.) [email protected]
    *E-mail: (Y.P.) [email protected]
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    ACS Earth and Space Chemistry

    Cite this: ACS Earth Space Chem. 2017, 1, 6, 299–309
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    https://doi.org/10.1021/acsearthspacechem.7b00049
    Published June 13, 2017
    Copyright © 2017 American Chemical Society
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    Abstract

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    A series of well-characterized magnesium borate minerals and synthetic analogues have been studied via ultrahigh-field 25Mg solid-state NMR spectroscopy. Correlations between 25Mg NMR parameters and the local structure at the magnesium site(s) are highlighted and discussed. First-principles density functional theory calculations of 25Mg NMR parameters carried out with the WIEN2k software package support our experimental 25Mg NMR data. Experimental 25Mg CQ values range from 0.7 ± 0.1 MHz in hungchaoite to 18.0 ± 0.5 MHz in boracite-type Mg3B7O13Br. To our knowledge, the latter CQ value is the largest reported 25Mg nuclear quadrupole coupling constant. In general, CQ values correlate positively with the degree of geometrical distortion at the Mg site, despite the diversity in nearest-neighbor ligands (O2–, OH–, H2O, F–, Cl–, and Br–) across the series of magnesium borates. Experimental δiso values range from 0.2 ± 0.5 ppm in hungchaoite to 23 ± 3 ppm in grandidierite, which are within the expected chemical shift range for diamagnetic magnesium borates.

    Copyright © 2017 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsearthspacechem.7b00049.

    • NMR acquisition parameters, powder X-ray diffraction, DFT calculated parameters, NMR simulation of Boracite-Cl and plots of calculated and experimental CQ, δiso, LS and average bond distance (PDF)

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    Cited By

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    This article is cited by 11 publications.

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    ACS Earth and Space Chemistry

    Cite this: ACS Earth Space Chem. 2017, 1, 6, 299–309
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acsearthspacechem.7b00049
    Published June 13, 2017
    Copyright © 2017 American Chemical Society
    Request reuse permissions

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