ISSN:
1600-5740
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Synthetic tetrahedrite, Cu12Sb4S13, obtained by reaction of the elements, has been investigated at various temperatures in the 295–573 K range. It crystallizes in the cubic system with a = 10.3293 (6) Å, V = 1102.1 (2) Å3, space group I\overline 43m and Z = 2 at room temperature. The structure refinement converged to a residue of R = 0.0165 (at room temperature, wR = 0.0200) for 389 independent reflections and 34 refined parameters. A Gram–Charlier non-harmonic development of the atomic displacement factor for both independent Cu atoms was used. The results show a disorder for the three-coordinated Cu atom, within and perpendicular to the plane of the three surrounding S atoms. However, although the non-harmonic probability density deformation increases with raising the temperature within this plane, it barely changes in the perpendicular direction. This suggests two different types of disorder: static in-plane and dynamic out-of-plane, therefore underlining a possible diffusion pathway for copper ions. To check the significance of the observed effects, the errors for the one-particle potentials and the probability density function maps were calculated by means of a Monte-Carlo method.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108768196014024
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