PDF-4/Minerals
PDF-4/MINERALS 2010 - Purchase PDF-4/Minerals
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More Data • More Data Mining
More Atomic Coordinates
More Types of Data
The PDF-4 family of databases is designed to provide users with continuously updated data from global resources. For several years, the ICDD has been processing over 50,000 new material data sets every year. These are sourced from international database organizations, private contributions, donations, grants and bibliographic literature (see Table 1).
The PDF-4 family of databases is designed to provide flexibility. This flexibility is demonstrated in our data mining, search, and graphics capabilities, as well as our display fields. Reference data can be represented as X-ray, neutron, synchrotron, or electron diffraction. Data can be viewed and displayed as traditional diffraction patterns (2 theta versus intensity) or two-dimensional plots (xy versus intensity), as either spot patterns or ring patterns, or as electron diffraction back scattered patterns (Kikuchi plots). Our plotting graphics are interactive, allowing the users to vary wavelength and various instrumental factors. There is also a selection of diffraction profiles, and crystallite size can be computed; the latter being important in the simulation of nanomaterial patterns. Our expanded list of select features and capabilities can be found here.
Table 1: Powder Diffraction Data Entry Source.
PDF-4/Minerals - Purchase PDF-4/Minerals
Highlights
- 36,036 minerals and related materials
- 15,719 minerals with unique empirical formula
- 15,715 entries with atomic parameters
- 8,904 additional entries with crossreferenced atomic parameters
- Experimental digital patterns for select noncrystalline and semi-crystalline clays
- A subset of PDF-4+, which includes all of the features incorporated into PDF-4+
PDF-4/Minerals is the most comprehensive collection of mineral data in the world! Ninety-seven percent of all known mineral types, as defined by the International Mineralogical Association (IMA), are represented in the database, as well as many unclassified minerals. There is a very wide selection of chemical variants within mineral species as shown by the 15,719 unique empirical formula in the collection. Our database demonstrates the benefit of having combined data from several different databases. Currently, each database source (ICDD, ICSD and MPDS) contributes over 10,000 entries. In total, these three databases have collected information from over 41,000 references and over 1,000 journals representing a global collection of single crystal and powder diffraction determinations. Due to focused editorial efforts in bibliographic searching, editorial review, and classification, the mineral collection has more than doubled from 17,826 entries in Release 2005 to 36,036 entries in Release 2010. All data are statistically analyzed, then peer reviewed by an editorial task group of ICDD scientist members who are also mineralogists. Minerals are classified by IMA designations of family, class and subclasses, Pearson symbols, and prototype structures. All mineralogical zeolites are similarly classified using International Zeolite Association guidelines.
Figure 9. PDF-4/Minerals data sources.
With PDF-4/Minerals, you will be able to identify complex multiphase soil compositions and, through the use of data mining tools, analyze chemical variations and geologically-characteristic chemical variations within the mineral family. The depth and breadth of mineralogy can be explored in PDF-4/Minerals using the embedded data mining software, DDView+. PDF-4/Minerals has all the software capabilities of the larger PDF-4+ database with the large array of searches and display fields as shown in Table 2. Figures 10–14 reveal how data mining can be used to demonstrate the chemical variability within a mineral species. For example, how anion and cation substitution change the basic size of the reduced unit cell and fundamental characteristics of the diffraction pattern. In fact, changes in the diffraction pattern and unit cell parameters can be used to determine the type and concentration of the substitution within the lattice.
Table 2. Search options, display fields and entry counts for the last six (6) annual releases of database products in both the PDF-2 and PDF-4
product lines. Searches and display fields are those available with ICDD’s embedded software DDView+, in the PDF-4 product line and the
optional program, DDView, for the PDF-2 product line.
Figure 10. The variation in Calcium concentration versus reduced unit cell volume for 400
classified apatites with space group P63/m. The figure represents members of the apatite
family, subclasses and known chemical variations. The figure also demonstrates the diverse
chemistry within the apatite family, where both cation and anion substitution are common.
Figure 11. Structures of two apatites in space
group P63/m. The large spheres represent
barium on top and calcium on the bottom.
Figure 12. The variability within the a and c reduced cell axes of hundreds of apatites in space group P63/m. Each point on the figure represents
a uniquely determined unit cell with associated diffraction pattern that can be shown with either a left (unit cell parameters) or right (pattern)
click of the mouse.
Figure 13. Diffraction pattern taken from two points in the previous figure (from the lower left and upper right quandrants). These patterns are
significantly different; the blue pattern representative of a chemically pure apatite and the red pattern has barium substitution for the majority
of calcium in the structure with smaller concentrations of sodium and neodymium. The larger cations cause a large increase in the unit cell
parameters and significant variations in diffraction peak locations and intensities.
Figure 14. Increases in the reduced cell volume with increased barium content (by atomic %) in substituted apatites in space group P63/m.
Variations in the clusters at ~14.3 and 19 atom % substitution are caused by different rare earth elements within the apatite structure.