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Structural phase transitions and their influence on Cu+ mobility in superionic ferroelastic Cu6PS5I single crystals

A. Gagor·A. Pietraszko·M. Drozd·M. Polomska·D. Kaynts
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Abstract

The structural origin of Cu+ ions conductivity in Cu6PS5I single crystals is described in terms of structural phase transitions studied by X-ray diffraction, polarizing microscope and calorimetric measurements. Below the phase transition at Tc=(144-169) K Cu6PS5I belongs to monoclinic, ferroelastic phase, space group Cc. Above Tc crystal changes the symmetry to cubic superstructure, space group F-43c (a=19.528); finally at 274K disordering of the Cu+ ions increases the symmetry to F-43m, (a=9.794). The phase transition at 274K coincides well with a strong anomaly in electrical conductivity observed in the Arrhenius plot. Diffusion paths for Cu+ ions are evidenced by means of the atomic displacement factors and split model. Influence of the copper stechiometry on the Tc is also discussed.

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A. Gagor, A. Pietraszko, M. Drozd, M. Polomska, D. Kaynts. 2005-07-13. Structural phase transitions and their influence on Cu+ mobility in superionic ferroelastic Cu6PS5I single crystals. https://doi.org/10.1088/0953-8984%2F18%2F19%2F005

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