Structure refinement from powder diffraction data – a review
نویسندگان
چکیده
منابع مشابه
VII. Workshop Powder Diffraction Structure Determination and Refinement from Powder Diffraction Data
New techniques have been integrated into EXPO (Altomare et al., 1999), a package devoted to extracting the integrated intensities from an indexed powder diffraction pattern and to solving crystal structures via Direct Methods. An efficient peak-search algorithm and an improved version of the program TREOR90 (Werner et al., 1985) have been introduced in order to offer new tools for a more powerf...
متن کاملStructure determination from powder diffraction data.
Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more r...
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Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for...
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Neutron diffraction provides a direct probe for the ordering of spins from unpaired electrons in materials with magnetic properties. The ordering of the spins can be modeled in many cases by adding spin directions to standard crystallographic models. This requires, however, that crystallographic space groups be extended by addition of a “color” attribute to symmetry operations, which determines...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 1981
ISSN: 0108-7673
DOI: 10.1107/s0108767381091496