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Zeman, Otto E. O.; Hochleitner, Rupert; Schmahl, Wolfgang W.; Karaghiosoff, Konstantin; Braeuniger, Thomas (April 2021): Relationship between Pb-207 NMR chemical shift and the morphology and crystal structure for the apatites Pb-5(AO(4))(3)Cl, vanadinite (A = V), pyromorphite (A = P), and mimetite (A = As). In: American Mineralogist, Vol. 106, No. 4: pp. 541-548
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Abstract

In this paper, we discuss information on crystal structure and morphology available from nuclear magnetic resonance (NMR) spectroscopy of Pb-207 for the mineral family Pb(4f)](2)Pb(6h)](3)(AO(4))(3)Cl with A = V (vanadinite), P (pyromorphite), and As (mimetite). The isotropic chemical shift of the Pb-207 atoms at Wyckoff positions 4f and 6h was (re-)determined from either static single-crystal or magic angle spinning NMR experiments. This isotropic shift can be linearly correlated to the unit-cell volume within the mineral family, and in the wider context of lead-bearing minerals, to the shortest Pb-O distance for position 4f, in which Pb-207 is solely coordinated by oxygen. By evaluating the number of resonances and their respective line widths in the Pb-207-NMR spectra of these three naturally grown minerals, it could be established that vanadinite forms single-domain macroscopic crystals with very small mosaicity, whereas pyromorphite crystals show NMR characteristics, which can be interpreted as being caused by significant mosaicity. In some instances, this mosaic spread could be quantitatively approximated by a Gaussian distribution with a standard deviation angle of sigma = 5 degrees. In contrast, our mimetite specimen was composed of multiple sub-crystals with a very high variability of orientations, going beyond mere mosaicity effects. By extending the NMR methodology presented here to other minerals, it may be possible to gain new insights about structure-property relationships and the morphology of natural grown minerals.