NMR Database for Minerals
By Xianyu Xue
First created: 2007.2.22; Last revised 2009.11.3.
- 1H NMR (last updated: Nov. 3, 2009)
- 29Si NMR
- 27Al NMR (under construction)
- 17O NMR (under construction)
- 25Mg NMR (under construction)
1H NMR Database (pdf)(last updated: Nov. 3, 2009)
The 1H chemical shift shows good correlation with the hydrogen bonding distance for moderate and strong hydrogen bonds, and thus 1H NMR is a useful tool for the determination of the latter. In addition, the ranges of hydrogen bond distances and 1H chemical shift vary depending on the type of cations the OH group is bonded to, and thus 1H NMR is often also useful for distinguishing different types of OH groups. Ab intio calculations on properly constructed clusters have been shown to reproduce well the experimentally observed correlation between 1H chemical shift and hydrogen bonding distance.
- Xue, X.Y. and Kanzaki, M. (2009) Proton distributions and hydrogen bonding in crystalline and glassy hydrous silicates and related inorganic materials: insights from high-resolution solid-state NMR spectroscopy (feature article). Journal of the American Ceramic Society, in press (Dec 2009 issue).
- Xue, X., and Kanzaki, M. (2007) High-pressure delta-Al(OH)3 and delta-AlOOH phases and isostructural hydroxides/oxyhydroxides: New structural insights from high-resolution 1H and 27Al NMR. Journal of Physical Chemistry B, 111, 13156-13166. [Link]
- Xue, X., and Kanzaki, M. (2004) Dissolution mechanisms of water in depolymerized silicate melts: Constraints from 1H and 29Si NMR spectroscopy and ab initio calculations. Geochimica et Cosmochimica Acta, 68(24), 5027-5057.
- Xue, X. and M. Kanzaki (2001) An ab initio calculation of 17O and 1H NMR parameters for various OH groups: Implications to the speciation and dynamics of dissolved water in silicate glasses. Journal of Physical Chemistry B, 105, 3422-3434.
- Xue, X., and Kanzaki, M. (1998) Correlations between 29Si, 17O and 1H NMR properties and local structures in silicates: an ab initio calculation. Physics and Chemistry of Minerals, 26, 14-30.
29Si NMR database (High-pressure minerals) (pdf) (under construction)
The 29Si NMR chemical shift is sensitive to structural factors such as the coordination number (4,5,6), type of anion (O, S, N, etc), type of next-nearest neighbor (NNN) cations (Si, Al, Mg, etc), and type of connectivities (corner-, edge-, or face- sharing). Therefore, 29Si NMR is a useful tool for revealing the Si coordination, Si-Al-Mg order/disorder, Qn distributions, etc. The known chemical shift ranges for SiO4, SiO5, SiO6 are -60 to -128 ppm, ~-150 ppm, -158 to -221 ppm, respectively. Furthurmore, our recent study has revealed that the 29Si chemical shift of SiO6 is more sensitive to the number and type of NNN cations that are connected by edge-sharing than those by corner-sharing. Although the 29Si chemical shift for tetrahedrally coordinated Si can be reasonably predicted by ab initio cluster calculation method, those of octahedrally coordinated Si should better be calculated with periodic ab initio method, because of the difficulty in creating reasonable clusters.
- Xue, X., Kanzaki, M., Fukui, H., Ito, E., and Hashimoto, T. (2006) Cation order and hydrogen bonding of high-pressure phases in the Al2O3-SiO2-H2O system: An NMR and Raman study. American Mineralogist, 91, 850-861.
- Kanzaki, M., Stebbins, J.F., and Xue, X. (1992) Characterization of crystalline and amorphous silicates quenched from high pressure by 29Si MAS NMR spectroscopy. In Y. Syono, and M.H. Manghnani, Eds. High-Pressure Research: Application to Earth and Planetary Sciences, 67, p. 89-100. Terra Scientific Publishing Company, Tokyo.
- Kanzaki, M., Stebbins, J.F., and Xue, X. (1991) Characterization of quenched high pressure phases in the system CaSiO3 by XRD and 29Si NMR. Geophysical Research Letters, 18, 463-466.
- Stebbins, J.F. and Kanzaki, M. (1991) Local structure and chemical shifts for six-coordinated silicon in high pressure mantle phases. Science, 251, 294-298.
Copyright: Xianyu Xue