Elementary Crystallography for Xray DiffractionX射线衍射的基本晶体.pptVIP

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Elementary Crystallography for Xray DiffractionX射线衍射的基本晶体.ppt

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Elementary Crystallography for X-ray Diffraction A simplified introductionfor EPS 400-002assembled by Jim Connolly What is crystallography? Originated as the study of macroscopic crystal forms “Crystal” has been traditionally defined in terms of the structure and symmetry of these forms. Modern crystallography has been redefined by x-ray diffraction. Its primary concern is with the study of atomic arrangements in crystalline materials The definition of a crystal has become that of Buerger (1956): “a region of matter within which the atoms are arranged in a three-dimensional translationally periodic pattern.” This orderly arrangement in a crystalline material is known as the crystal structure. X-ray crystallography is concerned with discovering and describing this structure (using diffraction as a tool). Automated processing of diffraction data often effectively distances the analyst from the crystallographic underpinnings What Crystallographic Principles are most important to understand? conventions of lattice description, unit cells, lattice planes, d-spacing and Miller indices, crystal structure and symmetry elements, the reciprocal lattice (covered in session on diffraction) Description of Crystal Structure Three-dimensional motif (groups of atoms or molecules) is the “core” repeated unit The motif is repeated in space by movement operations – translation, rotation and reflection Crystal structures are “created” in a two-step process: Point-group operations create the motif Translation operation produce the crystal structure “Infinite” repetition is necessary for XRD to determine the structure The Lattice Lattice is “an imaginary pattern of points (or nodes) in which every point (node) has an environment that is identical to that of any other point (node) in the pattern. A lattice has no specific origin, as it can be shifted parallel to itself.” (Klein, 2002) The lattice must be described in terms of 3-dimensional coordinates related to the translatio