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An Application of Calculated X-Ray Diffraction Patterns in the Analysis of Reference Powder Data: Trivalent Metal Sulfates

Published online by Cambridge University Press:  10 January 2013

Sidney S. Pollack ,
Gregory J. McCarthy  and
Jean M. Holzer
Sidney S. Pollack
Affiliation:
U.S. Department of Energy, P.O. Box 10940, Pittsburgh, Pennsylvania 15236, U.S.A.
Gregory J. McCarthy
Affiliation:
Department of Chemistry, North Dakota State University, Fargo, North Dakota 58202, U.S.A.
Jean M. Holzer
Affiliation:
Department of Chemistry, North Dakota State University, Fargo, North Dakota 58202, U.S.A.
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Abstract

Powder diffraction patterns have been calculated for nine isostructural rhombohedral M2(SO4)3 (M = Sc, Ti, V, Cr, Fe, Ga, Y, Rh, In) phases, and for four isostructural monoclinic M2(SO4)3 (M = V, Fe, In, Tl) phases. The pattern for monoclinic Fe2(SO4)3 is the first reported for this phase. Because structure data are available only for the two Fe2(SO4)3 polymorphs, the powder patterns of the other trivalent metal sulfates were approximated using the structure data of the isostructural Fe phases with the scattering factors and previously determined cell parameters of the various metal sulfates. These calculated patterns are termed an approximation by isostruduralism.

The calculated patterns were used to evaluate reference powder data for these phases in the Powder Diffraction File (PDF). All but two of the PDF patterns were found to differ substantially from the calculated patterns in the stronger peaks used for identification, and to be missing weak peaks that may be confused for impurities during phase identification.

Type
Research Article
Information
Powder Diffraction , Volume 7 , Issue 4 , December 1992 , pp. 215 - 218
Copyright
Copyright © Cambridge University Press 1992

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