Solving Crystal Structure from Powder Diffraction Data
摘要
This chapter, being the final one before moving on to real-life examples, proceeds to the next step: solving the crystal structure to determine the distribution of atoms within the unit cell, assuming that both the crystal system and lattice parameters of the material have been established. This problem is generally far from trivial, and while many structure solutions in powder diffraction are unique, they share common principles. All approaches involve linking reciprocal and direct spaces—namely, a powder pattern and the distribution of electron or nuclear density in a crystal lattice. Here, we explore practical applications of kinematical diffraction theory to solving crystal structures from powder diffraction data. When considering several rational examples in reciprocal space, we implicitly assume that the crystal structure of each sample is unknown and must be solved solely from the information obtained through a powder diffraction experiment, together with a few other basic properties of a polycrystalline material. The solution of several crystal structures in direct space is based on previously known structural data and supported by results of powder diffraction analysis, such as unit cell dimensions and symmetry.