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Determination of Crystal Structures01:29

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Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder

W I F David1, R M Ibberson, S F J Cox

  • 1ISIS Facility, CCLRC, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, England.

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|November 17, 2006
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Researchers precisely measured the order-disorder transition in monoclinic cyclo-octasulphur using neutron powder diffraction. This critical transition, occurring at 198.4 K, indicates three-dimensional ordering in the material.

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Area of Science:

  • Solid-state chemistry
  • Materials science
  • Crystallography

Background:

  • Cyclo-octasulphur (S8) exhibits complex phase transitions.
  • Understanding order-disorder phenomena is crucial for materials characterization.

Purpose of the Study:

  • To precisely characterize the order-disorder transition in monoclinic cyclo-octasulphur.
  • To determine the critical exponent and transition temperature.
  • To investigate the nature of the ordering process.

Main Methods:

  • High-resolution neutron powder diffraction.
  • Rapid data collection techniques.
  • Geometrically constrained refinement methods for order parameter determination.

Main Results:

  • A direct and precise determination of the order parameter based on molecular site occupancies.
  • The transition was identified as critical and continuous.
  • Transition temperature (Tc) = 198.4 (3) K.
  • Critical exponent (beta) = 0.28 (3), suggesting 3D ordering.

Conclusions:

  • The study provides a precise quantitative description of the order-disorder transition in monoclinic cyclo-octasulphur.
  • The determined critical exponent is consistent with three-dimensional ordering models.
  • Challenges related to sample thermal conductivity were noted.