Single crystal X-ray diffraction analysis
The main task of the single-crystal X-ray analysis is to determine the crystal structure, namely the determination of symmetry, unit cell parameters, atoms coordinates, atoms displacement parameters, bond lengths and angles between the atoms, topology of a structure. During the structure determination process it is possible to refine such crystallographic characteristics as ordering / disordering of cations (anions), site occupancy factor, analysis of superstructures.
The results of crystal structures refinement could be the basis for wider conclusions. For example, the determination of symmetry of crystalline substances is important to understand the conditions of its formation, as it is known that several polymorphs could occur for one and the same chemical composition that correlate with the conditions of its genesis. Nondestructive determination of crystal phase or in other words diagnostic of crystal phase by the meaning of the unit cell parameters that could be useful for the jewelry industry.
Using the single-crystal diffractometer it is possible to obtain not only the "classical" structural data, but also a powder X-ray diffraction data. It comes to cases where there is not enough material for X-ray powder diffraction. This method could be used for the phase diagnostics (using several grains), and, for example, to obtain an X-ray powder patterns for description of the new mineral.
Important option realized by the single-crystal diffractometer software is the ability to build sections of the reciprocal diffraction space, which is especially important for compounds with superstructures or minerals that have the ability to ion exchange (Figure 1).
Figure 1. Reciprocal space reconstruction for the quintinite mineral (Mg4Al2(OH)12CO3•3H2O)
- The research facility Rigaku «R-AXIS RAPID»
- Single crystal diffractometer Bruker «Kappa APEX DUO»
- Single crystal diffractometer Oxford Diffraction «Supernova»
- Single crystal diffractometer Oxford Diffraction «Xcalibur»