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Crystals 2019, 9(1), 43; https://doi.org/10.3390/cryst9010043

Determination of the Full 207Pb Chemical Shift Tensor of Anglesite, PbSO4, and Correlation of the Isotropic Shift to Lead–Oxygen Distance in Natural Minerals

1
Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, 81377 Munich, Germany
2
Mineralogical State Collection Munich (SNSB), Theresienstr. 4, 80333 Munich, Germany
*
Author to whom correspondence should be addressed.
Received: 23 December 2018 / Revised: 9 January 2019 / Accepted: 11 January 2019 / Published: 15 January 2019
(This article belongs to the Special Issue NMR Crystallography)
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Abstract

The full 207 Pb chemical shift (CS) tensor of lead in the mineral anglesite, PbSO 4 , was determined from orientation-dependent nuclear magnetic resonance (NMR) spectra of a large natural single crystal, using a global fit over two rotation patterns. The resulting tensor is characterised by the reduced anisotropy Δ δ = ( 327 ± 4 ) ppm, asymmetry η C S = 0.529 ± 0.002 , and δ i s o = ( 3615 ± 3 ) ppm, with the isotropic chemical shift δ i s o also verified by magic-angle spinning NMR on a polycrystalline sample. The initially unknown orientation of the mounted single crystal was included in the global data fit as well, thus obtaining it from NMR data only. By use of internal crystal symmetries, the amount of data acquisition and processing for determination of the CS tensor and crystal orientation was reduced. Furthermore, a linear correlation between the 207 Pb isotropic chemical shift and the shortest Pb–O distance in the co-ordination sphere of Pb 2 + solely surrounded by oxygen has been established for a large database of lead-bearing natural minerals. View Full-Text
Keywords: 207Pb-NMR; single-crystal NMR; chemical shift tensor; anglesite; lead–oxygen distance 207Pb-NMR; single-crystal NMR; chemical shift tensor; anglesite; lead–oxygen distance
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Zeman, O.E.O.; Steinadler, J.; Hochleitner, R.; Bräuniger, T. Determination of the Full 207Pb Chemical Shift Tensor of Anglesite, PbSO4, and Correlation of the Isotropic Shift to Lead–Oxygen Distance in Natural Minerals. Crystals 2019, 9, 43.

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