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Structure Refinements in Chemistry and Physics. A Comparative Study Using the Rietveld and the Two- Step Method

Published online by Cambridge University Press:  06 March 2019

G. Will ,
E. Jansen  and
W. Schäfer
G. Will
Affiliation:
Mineralogical Institute of Bonn University Poppelsdorfer Schloβ, D-5300 Bonn, West Germany
E. Jansen
Affiliation:
Mineralogical Institute of Bonn University Poppelsdorfer Schloβ, D-5300 Bonn, West Germany
W. Schäfer
Affiliation:
Mineralogical Institute of Bonn University Poppelsdorfer Schloβ, D-5300 Bonn, West Germany
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Extract

Two strategies are at present commonly used in studying and refining crystal structures from powder diffraction data: the total pattern refinement proposed by Rietveid (1969) and the two-step method originally proposed and applied by Will (Will et al., 1965). The latter one works by separating-the intensity determination of the individual peaks from the actual structure refinement, structure analysis or any structural calculation (tor example based on line broadening). Both methods have their merits, and their drawbacks.

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Type
Research Article
Information
Advances in X-Ray Analysis , Volume 33: Thirty-Eighth Annual Conference on Applications of X-ray Analysis, July 31 - August 4, 1989 , 1989 , pp. 261 - 268
Copyright
Copyright © International Centre for Diffraction Data 1989

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References

Delhez, R., de Keijser, Th.D., Langford, J.I., Louer, D., Mittemeijer, E.J. and Sonneveld, E.J., 1989, Crystal Imperfection Broadening and Peak Shape in the Rietveld Method, Int. Workshop on the Rietveld Method Petten, Netherlands Energy Research Foundation.Google Scholar
Jansen, E., Schäfer, W. and Will, G., 1988, Profile Fitting and the Two-Stage Method in Neutron Powder Diffractometry for Structure and Texture Analysis, J. Appl. Cryst. 21:228.Google Scholar
Jansen, E. Schäfer, W. and Will, G., 1989, Background and Reliability of Pattern Profile Refinement in Powder Diffractometry, in: Int. Workshop on the Rietveld Method Petten, Netherlands Energy Research Foundation.Google Scholar
Levien, L., Prewitt, C. and Weidner, D.J., 1980, Structure and elastic propertiesof quartz at pressure, Am. Mineral. 65:920.Google Scholar
Lissel, E., Jansen, E., Jansen, M. and Will, G. to be published.Google Scholar
Pawiey, G.S., 1980, Unit-cell refinement from powder diffraction scans, J. Appl. Cryst. 14:357.Google Scholar
Rietveid, H.M., 1969, A profile refinement method for nuclear and magnetic structures, J. Appl. Cryst. 2:65.Google Scholar
Schafer, W., Jansen, E., Will, G., Faber, J. Jr. and Veal, B., 1988, Crystal Structure Anomalies of YBa2Cu3O6.9 at the Superconducting Transition Temperature, Mat. Res. Bull. 23:1439.Google Scholar
Wiles D., B., 1982, “Program for Rietveid Analysis of X-ray and Neutron Powder Diffraction Patterns: DBW 3.2.” Georgia Institute of Technology, Atlanta, USA.Google Scholar
Will, G., 1979, POWLS: A powder least squares program, J. Appl. Cryst. 12:483.Google Scholar
Will, G., Frazer, B.C. and Cox, D.E., 1965, The crystal structure of MnSO4 , Acta Cryst. 19:854.Google Scholar
Will, G., Jansen, E. and Schäfer, W., 1983, “POWLS-80, Program for calculation and refinement of powder diffraction data.” Report Jul-1867, KFA Jiilich, F.R. Germany.Google Scholar