Articles | Volume 32, issue 3
Eur. J. Mineral., 32, 311–323, 2020
Eur. J. Mineral., 32, 311–323, 2020

Research article 04 Jun 2020

Research article | 04 Jun 2020

Structure and theoretical infrared spectra of OH defects in quartz

Michael C. Jollands et al.

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Cited articles

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Aines, R. D., Kirby, S. H., and Rossman, G. R.: Hydrogen speciation in synthetic quartz, Phys. Chem. Minerals, 11, 204–212,, 1984. 
Bachheimer, J. P.: An investigation into hydrogen stability in synthetic, natural and air-swept synthetic quartz in air temperatures up to 1100 C, J. Phys. Chem. Solids, 59, 831–840,, 1998. 
Balan, E., Saitta, A. M., Mauri, F., and Calas, G.: First-principles modeling of the infrared spectrum of kaolinite, Am. Mineral., 86, 1321–1330,, 2001. 
Balan, E., Refson, K., Blanchard, M., Delattre, S., Lazzeri, M., Ingrin, J., Mauri, F., Wright, K., and Winkler, B.: Theoretical infrared absorption coefficient of OH groups in minerals, Am. Mineral., 93, 950–953,, 2008. 
Short summary
Quartz is a very common form of almost pure silica. It can contain a small concentration of hydrogen-bearing defects whose nature is still debated. Here, we use a theoretical approach to unravel the atomic-scale geometry of these defects. Our findings help explain some important quartz properties.