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      "Ab initio" structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique.

      1 , ,
      Ultramicroscopy
      Elsevier BV

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          Abstract

          Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO(4)) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for "ab initio" structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping and maximum entropy algorithms as well as structure refinement for three different 3D electron diffraction data sets were presented.

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          Author and article information

          Journal
          Ultramicroscopy
          Ultramicroscopy
          Elsevier BV
          0304-3991
          0304-3991
          May 2009
          : 109
          : 6
          Affiliations
          [1 ] Institute of Physical Chemistry, Johannes Gutenberg-University, Welderweg 11, 55128 Mainz, Germany.
          Article
          S0304-3991(09)00021-7
          10.1016/j.ultramic.2009.01.011
          19269095
          6df26270-9542-4d42-b82a-efcae0ccc8c4
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