Synthesis, crystal structure and mono-dimensional thallium ion conduction of TlFe0.22Al0.78As2O7

A new solid solution TlFe0.22Al0.78As2O7 has been synthesized by a solid-state reaction. The structure of the title compound has been determined from a single-crystal X-ray diffraction and refined to final values of the reliability factors: R(F2)=0.030 and wR(F2)=0.081 for 1343 independent reflections with I>2σ(I). It crystallizes in the triclinic space group P-1, with a=6.296(2) Å, b=6.397(2) Å, c=8.242(2) Å, α=96.74(2)°, β=103.78(2)°, γ=102.99(3)°, V=309.0(2) Å3 and Z=2. The structure can be described as a three-dimensional framework containing (Fe/Al)O6 octahedra connected through As2O7 groups. The metallic units and diarsenate groups share oxygen corners to form a three-dimensional framework with interconnected tunnels parallel to the a, b and c directions, where Tl+ cations are located. The ionic conductivity measurements are performed on pellets of the polycrystalline powder. At 683 K, The conductivity value is 5.23×10−6 S cm−1 and the ionic jump activation energy is 0.656 eV. The bond valence analysis reveals that the ionic conductivity is ensured by Tl+ along the [001] direction.

Optimized trajectory for Tl(1)–Tl(2) jump.Figure optionsDownload as PowerPoint slide