Tables for
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.9, pp. 357-358

Section Application of the model

I. C. Madsen,a* N. V. Y. Scarlett,a R. Kleebergb and K. Knorrc

aCSIRO Mineral Resources, Private Bag 10, Clayton South 3169, Victoria, Australia,bTU Bergakademie Freiberg, Institut für Mineralogie, Brennhausgasse 14, Freiberg, D-09596, Germany, and cBruker AXS GmbH, Oestliche Rheinbrückenstr. 49, 76187 Karlsruhe, Germany
Correspondence e-mail: Application of the model

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The PONKCS method is applicable to any mixture in which there are one or more phases that are not fully characterized crystallographically, including essentially amorphous material, provided appropriate calibration samples can be obtained. In the mineralogical context, it may not be possible to obtain pure phase specimens typical of those found in the bulk mixtures, but it may be possible to concentrate them to a point where they can be used. Methods of achieving this may include gravity or magnetic separation, or selective chemical dissolution.

The original paper describing this method (Scarlett & Madsen, 2006[link]) gives a detailed example based upon sample 1 from the IUCr CPD round robin on QPA (Madsen et al., 2001[link]; Scarlett et al., 2002[link]). There, corundum was regarded as the unknown phase, fluorite as an impurity of known crystal structure and zincite a standard material added at known weight fraction. In the same paper, there is a more realistic example regarding the poorly ordered clay mineral nontronite, which is of commercial significance but difficult to quantify via traditional structure-based Rietveld methodology. Further details regarding quantification of this mineral via the PONKCS method is given in articles detailing its importance in low-grade nickel laterite ores (Scarlett et al., 2008[link]; Wang et al., 2011[link]).

A calibration-based method such as PONKCS may also find increasing application with phases that have a known crystal structure. It has the greatest potential for accuracy, as the calibration process may obviate residual aberrations in the data such as microabsorption. Assuming that the sample suite has the same absorption characteristics as that used for calibration, such aberrations will be included in the calibration function and require no further correction during the sample analysis. This is a realistic scenario for routine analyses in industries as diverse as mineral processing, cement production and pharmaceutical production.


Madsen, I. C., Scarlett, N. V. Y., Cranswick, L. M. D. & Lwin, T. (2001). Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 1a to 1h. J. Appl. Cryst. 34, 409–426.Google Scholar
Scarlett, N. V. Y. & Madsen, I. C. (2006). Quantification of phases with partial or no known crystal structures. Powder Diffr. 21, 278–284.Google Scholar
Scarlett, N. V. Y., Madsen, I. C., Cranswick, L. M. D., Lwin, T., Groleau, E., Stephenson, G., Aylmore, M. & Agron-Olshina, N. (2002). Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 2, 3, 4, synthetic bauxite, natural granodiorite and pharmaceuticals. J. Appl. Cryst. 35, 383–400.Google Scholar
Scarlett, N. V. Y., Madsen, I. C. & Whittington, B. I. (2008). Time-resolved diffraction studies into the pressure acid leaching of nickel laterite ores: a comparison of laboratory and synchrotron X-ray experiments. J. Appl. Cryst. 41, 572–583.Google Scholar
Wang, X., Li, J., Hart, R. D., van Riessen, A. & McDonald, R. (2011). Quantitative X-ray diffraction phase analysis of poorly ordered nontronite clay in nickel laterites. J. Appl. Cryst. 44, 902–910.Google Scholar

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