Diffraktiotietokantoja

Diffraktiotietokantoja, or diffraction databases, are specialized collections of crystallographic data that store information about the arrangement of atoms in crystalline materials. These databases are crucial for various scientific fields, including materials science, chemistry, physics, and geology. They primarily contain diffraction patterns and associated structural information obtained through techniques such as X-ray diffraction (XRD) and neutron diffraction.

The core of a diffraction database consists of experimentally determined or theoretically calculated diffraction patterns. Each entry typically includes details like the crystal structure, unit cell parameters, atomic coordinates, space group, and the experimental conditions under which the diffraction data was collected. This information allows researchers to identify unknown crystalline phases by comparing their experimental diffraction patterns to the patterns stored in the database.

Prominent examples of diffraction databases include the Powder Diffraction File (PDF) maintained by the International Centre for Diffraction Data (ICDD), the Cambridge Structural Database (CSD) for small molecule organic and organometallic crystal structures, and the Crystallography Open Database (COD). These resources are invaluable for qualitative and quantitative phase analysis, crystal structure refinement, and the discovery of new materials with desired properties. Researchers can access these databases online or through specialized software, enabling rapid and accurate material characterization.