Articles | Volume 32, issue 3
Eur. J. Mineral., 32, 311–323, 2020
https://doi.org/10.5194/ejm-32-311-2020
Eur. J. Mineral., 32, 311–323, 2020
https://doi.org/10.5194/ejm-32-311-2020

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, https://doi.org/10.1007/BF00308135, 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, https://doi.org/10.1016/S0022-3697(96)00164-3, 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, https://doi.org/10.2138/am-2001-11-1201, 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, https://doi.org/10.2138/am.2008.2889, 2008. 
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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.