Nowadays X-ray crystallography is used in many fields of chemistry, mineralogy and physics. Not only in the so-called crystalline state (ordered position of ions, atoms or molecules) but also in the amorphous and liquid states that do not have long-order periodicity.
Crystallography is the basic science underlying the determination of new structures, quantification using e.g. Rietveld method total scattering, texture analysis etcetera.
Malvern Panalytical’s XRD software solution
The needed steps for the crystallographic analysis of powder XRD data are all included in the HighScore Plus software:
- Peak search and peak fits with different (a)symmetrical profile functions
- Real and reciprocal space methods for indexing
- Unit cell refinement including zero offset or sample displacement
- Space group determination with indexed peaks, with full peak profiles or with systematic extinction analysis
- LeBail and Pawley fits for lattice parameter refinement
- Symmetry explorer covering all standard and non-standard space group settings
- Integrated charge flipping method to discover atom positions
- Difference Fourier calculations to search for missing atoms
- Transformation between space groups with simultaneous modification of cell and structure data
- Automatic standardization of non-standard space group settings
- Cell reduction (Niggli cell) and finding the conventional cell
- Structure refinement including angle and distance calculations
- Plotting possibilities to visualize the structure
Malvern Panalytical's XRD instrumentation solutions
Crystallographic analysis needs the highest quality diffraction data. Malvern Panalytical’s Empyrean Alpha-1 configured with a Ge monochromator (Johansson type) gives perfect Cu or Co Kα1-only Bragg-Brentano reflection geometry data for structure determination. Using a PreFIX hybrid monochromator, an α1-only parallel beam transmission geometry is created on Empyrean for transmission or capillary work. Our advanced detectors can be used for fast data collection. Malvern Panalytical’s Empyrean Alpha-1 configured with a Ge monochromator (Johansson type) gives perfect Cu or Co Kα1-only Bragg-Brentano reflection and transmission geometries data for structure determination.