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Powder Diffraction Files Readme

Mike Meier University of California, Davis April 28, 2004 The complete PDF database consists of over 270,000 data sets which contain diffraction data, experimental conditions, and other essential information. A few of these PDF files have been included on this CD-ROM. When you first see the printouts of these files it may seem a bit confusing. This document should help you read these printouts. Figure 1 below shows a typical PDF file printout where each section has been identified. The remainder of this document describes the contents of each.

Figure 1 A typical PDF file printout. The areas pointed to by the arrows are described in more detail in the text.

PDF File Number The PDF file number is formatted as XX-YYYY where XX is the set number (One set was produced each year since people began compiling the PDF database.) and YYYY is the entry number within that set. Recently the PDF file number format has changed to accommodate even more data sets and data sets which originated in other databases, but it is basically an extension of the XXYYYY format. Chemistry and Name of Material Simply, the chemical formula, the chemical name, and if one exists, the mineral name.

Experimental Conditions This section lists the type of radiation and filtering used, the methods for determining the d-spacings (d-spc) and intensities (Int), and the number of peaks that should have been found in the range of 22 investigated (cut-off). It also lists the value I/ICor which represents the patterns intensity as compared to corundums pattern. Comments Editors comments regarding the source and purity of the sample, unusual conditions of the experiment (high-pressure, high/low-temperature), color and other information.

Wavelength used to calculate 22 The peak positions are specified in terms of d-spacing, but by using any wavelength your desire it can be listed a 22 and sin22. Quality Mark The quality marks indicate how accurate the measurements were, the completeness of the pattern, if the peaks could be indexed, and if the pattern was produced by modeling, as opposed to experiments. A brief explanation of the quality marks follows: * Well-characterized chemistry, accurate determinations of peak intensities, accurate d-spacing determinations, all peaks indexed, overall excellent quality. Reasonable range of intensity, completeness of pattern, no serious systematic errors, no more than two unindexed patterns. Low precision, impure sample, chemistry of the sample is poorly characterized. Patterns do not satisfy any of the above criteria. Pattern was calculated from single-crystal structural parameters.

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Note, the quality marks in all of the PDF files n this CD-ROM are *, this highest quality. Diffraction Pattern This section lists the peak positions, peak intensities and plane indices of each peak detected in the analysis. In the printouts on this CD-ROM the peak positions are given in terms of 22 and the intensities are for fixed-slit optics. In newer systems the slits which control how much of the specimen is illuminated with x-rays can vary with 22 to keep this area constant. The x-ray diffraction data elsewhere on this CD-ROM were obtained using a diffractometer that employed fixed-slit x-ray optics.

Structure and Physical Properties This section lists the crystal system, space group, and the lattice parameters. In addition, A and C are axial ratios a/b and c/b except for rhombohedral and hexagonal structures where C=c/a. Z is the number of chemical units per unit cell. This section also lists the density estimated from the lattice parameters and Z and the measured density (Dx and Dm). Density provides a relatively easy way to validate the results. Finally, the SS/FOM entry is a measure of the average error in determining the positions of the peaks, a figure of merit.