Articles | Volume 32, issue 3
Research article
04 Jun 2020
Research article |  | 04 Jun 2020

Structure and theoretical infrared spectra of OH defects in quartz

Michael C. Jollands, Marc Blanchard, and Etienne Balan

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Cited articles

Aines, R. D. and Rossman, G. R.: Water in minerals? A peak in the infrared, J. Geophys. Res., 89, 4059–4071,, 1984. 
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.