Phase measurement for accurate mapping of chemical bonds in acentric space groups

  • Spackman M
  • Jiang B
  • Groy T
 et al. 
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Although the electron density is fundamental to the study of chemical bonding and density-functional theory, it cannot be accurately mapped experimentally for the important class of crystals lacking inversion symmetry, since structure factor phase information is normally inaccessible. We report the combination of x-ray and electron diffraction experiments for the determination of the electron density in acentric AlN, using multiple-scattering effects in convergent-beam electron diffraction to obtain sensitivity to structure factor phases, and describe a new error metric and weighting scheme for multipole refinement using combined measurements of structure factor magnitudes and phases.

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  • M. A. Spackman

  • B. Jiang

  • T. L. Groy

  • H. He

  • A. E. Whitten

  • J. C.H. Spence

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