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A mixed-polytype crystal of AgI is studied by X-ray diffraction. The constituent polytypes are found to be the common 2H and 4H varieties plus a new 12H polytype, and their proportions are determined. The stacking sequence of the 12H polytype is 1211111121 (Zhdanov notation). Disorder-diffuse...
The observation of anomalous square-pyramidal geometry for pentaphenylantimony, (C6H5)5Sb, has long been rationalized as a packing effect. The analogous P and As molecules are trigonal-bipyramidal in the solid state as expected. In this work calculations have been made of the energies resulting...
The coefficients for the 'best' Fourier synthesis for electron density have been shown by Blow and Crick to be the centroids of probability distributions (over the complex plane) for the structure factors. In defining probabilities for the case in which Bijvoet differences are ignored or...
Artificial intelligence research, as a part of computer science, has produced a variety of programs of experimental and applications interest: programs for scientific inference, chemical synthesis, planning robot control, extraction of meaning from English sentences, speech understanding,...
The X-ray structure factors for crystalline beryllium measured by Brown Phil. Mag. (1972). 26, 1377 have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the...
Errors in X-ray diffraction intensities due to first-order thermal diffuse scattering (TDS) have been calculated from the elastic constants of the crystal. Formulae given in the literature were generalized in such a way that they include quantum effects and zero-point vibrations. It is shown...
Systematic variations in the position of Bragg peaks in neutron diffraction patterns have been studied. The origin of the effects is examined and their influence on peak-fitting techniques is discussed.
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