Crystal-structure refinement by profile fitting and least-squares analysis of powder diffractometer data
- 1 December 1983
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 16 (6) , 611-622
- https://doi.org/10.1107/s0021889883011176
Abstract
The refinement of crystal structures using X-ray powder data in a two-stage method is described. (1) The integrated intensities of the individual reflections are derived by a profile fitting method in which the profile shapes are accurately defined using an experimentally determined instrument function and the sum of Lorentzian curves. (2) These values are then used in a powder least-squares refinement for structure determination. The results obtained with three simple structures (silicon, quartz and corundum) gave R(Bragg) values of 0.7 to 2.5%. The necessity of correcting for preferred orientation and the importance of proper specimen preparation are also discussed.Keywords
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