Model Calculations of the Accuracy of Structure Factor Determination From Textured Powder Samples

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Abstract
Crystal structure analysis is based on absolute values of structure factors |Fhkl|. These values can be measured by powder diffraction. In random powder diffraction many superpositions occur in the diffraction diagram over the Bragg angle . If non-random (textured) samples are used and intensity measurements are done in the three-dimensional reciprocal space, i.e. over and the sample rotation angles then these superpositions can be deconvoluted to a good deal. In order to perform this deconvolution a two-step procedure was developed and was implemented in a computer code. In the first step the texture is determined from a low number of reflections having no or only two-fold overlap. In the second step the deconvolution is done for all reflections. This includes the deconvolution of systematically overlapped reflections, e.g. those with the same h2

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