The discovery and development of new materials is the foundation of the science and technology “food chains.” Examples of new materials with novel properties that have stimulated new scientific questions and/or led to new technologies include liquid crystals, advanced batteries, structural ceramics, dielectrics, ferroelectrics, catalysts, high-temperature superconductors, har dmagnets, and magnetoresistive devices. Establishing the crystal structure of a newly discovered Compound is a mandatory first step, but the most important contribution of diffraction techniques is to provide an understanding of the relationships among chemical composition, crystal structure, and physical behavior. In this way, diffraction experiments provide critical Information for testing theories that explain novel behavior and guide the optimization of new materials to meet the demands of emerging technologies.
The first samples of newly discovered materials are often polycrystalline. With state-of-the-art neutron powder diffraction data and Rietveld refinement techniques, for structures of modest complexity, the precision for atom positions rivals that obtained by single-crystal diffraction. Rietveld refinement is a method of obtaining accurate values for atom positions and other structural parameters from powder diffraction data by least-squares fitting of a calculated model to the full diffraction pattern. As evidence of thi s success, the Inorganic Crystal Structure Database contains 6044 entries from neutron powder diffraction, 7096 from laboratory x-ray powder diffraction, an d 228 from Synchrotron x-ray powder diffraction. Other reasons for the rapidly growing impact of neutron diffraction include the favorable neutron-scattering cross sections for light elements, the sensitivity to magnetic moments, and the ability to penetrate special sample environments for in situ studies. These strengths are widely accepted and have been exploited for many years. Previous reviews have focused on these topics.