Introduction to Producing and Interpreting Crystallographic Journal Articles

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Introduction to Producing and Interpreting Crystallographic Journal Articles

This section discusses what should be included when you have finished your powder diffraction work and want to publish the results in a scientific journal . The main focus is on what should be included when describing the results of a Rietveld refinement; the related subject of what you should look for when reading other articles on powder diffraction and Rietveld refinement is also covered. The material given is slanted towards production of a journal article, but it can be applied as well (with appropriate changes of emphasis) to the preparation of posters, oral presentations, theses, reports, etc.

In general the sections needed in a publication are as follows:

1. Experimental details of:
1. preparation of the powder sample
2. the data collection
3. indexing and refinement of the unit cell
4. how the structural model was obtained
5. the Rietveld refinement of the structure
2. Results sections to include:
1. assessment of the quality of the final fit (R factors, final plot of observed intensity, calculated intensity and difference in intensities against 2q or d spacing)
2. table of final atomic coordinates, occupancies and isotropic or equivalent temperature factors
3. table of anisotropic temperature factors
4. table of geometrical parameters (e.g. bond distances, angles etc)
3. Discussion of the structure including:
1. a written and pictorial description
2. a comparison of the whole structure, or fragments of the structure to other known structures and their geometrical parameters.
4. Supplementary Material

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