Local Geometry of Tetrahedrally Coordinated Boron Correlates with ¹¹B NMR Chemical Shifts in Borosilicate Minerals
- Creators
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Park, Youngkyu
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Davis, Mark E.
Abstract
Chemical shifts from the ¹¹B nuclear magnetic resonance (NMR) spectra of crystalline borosilicate minerals with highly ordered, tetrahedrally coordinated boron atoms (B) linearly correlate with the local geometric parameters related to the B–O–T angles (T denotes a tetrahedrally coordinated atom) obtained from single-crystal X-ray diffraction. The correlations between the ¹¹B NMR chemical shifts and structural parameters are similar in functional form to the well-known correlations of ²⁹Si and ²⁷Al NMR chemical shifts with structural features of silicates and aluminosilicates, respectively. These correlations enable the use of ¹¹B NMR chemical shifts to elucidate the local geometry of tetrahedrally coordinated B and aid in establishing B ordering among the crystallographic T-sites within crystalline borosilicates.
Additional Information
© 2023 American Chemical Society. This study was financially supported by Chevron Energy Technology under grant no. CW789506. The authors gratefully acknowledge Dr. Sonjong Hwang (Caltech) for assistance with solid-state NMR experiments and for providing advice on the data interpretation, the Caltech mineralogical spectroscopy laboratory and Prof. George R. Rossman (Caltech) for assistance with Raman spectroscopy, and Dr. Michael K. Takase (Caltech) for his assistance with the single-crystal XRD data measurement and structure refinement. The authors also acknowledge the Beckman Institute (Caltech) for the X-ray crystallography facility, the Dow Next Generation Instrument Grant for the support of the single-crystal diffractometer, and the Smithsonian National Museum for providing the datolite, danburite, and reedmergnerite samples for this study. Y. Park would like to thank the support of the Kwanjeong Educational Foundation. We thank Drs. Stacey I. Zones of Chevron Energy Technology and Hubert Koller of the University of Münster for helpful discussions. Author Contributions. Y.P. and M.E.D. designed the research. Y.P. performed the experimental work. Y.P. and M.E.D. analyzed the data. All authors wrote and revised the manuscript. All authors have given approval to the final version of the manuscript. The authors declare no competing financial interest.Additional details
- Eprint ID
- 121092
- Resolver ID
- CaltechAUTHORS:20230420-614686900.15
- CW789506
- Chevron Energy Technology Company
- Caltech Beckman Institute
- Dow Next Generation Educator Fund
- Kwanjeong Educational Foundation
- Created
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2023-04-28Created from EPrint's datestamp field
- Updated
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2023-04-28Created from EPrint's last_modified field