کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1296224 | 973760 | 2011 | 4 صفحه PDF | دانلود رایگان |

Possible local structures of K ions in the tunnel of a hollandite superstructure KxMg(8 + x)/3Sb(16 − x)/3O16 (x ≈ 1.76) were presented, and the validity of the models was confirmed by the structure refinement using single-crystal X-ray diffraction data. Additional constraint conditions were introduced in refinements so that the average structure obtained from the refinement is consistent with assumed microscopic pictures. Joint-probability density functions were calculated for specific K ions concerning the hopping process between neighboring cavities, and converted to the one-particle potentials. Three types of the energy barrier for the hopping process were seen, which were uniformly reduced applying the anharmonic atomic displacement parameters.
Research highlights
► Possible local structures of K ions in a hollandite superstructure were presented.
► Validity of the models was confirmed by the single-crystal X-ray diffraction study.
► Transport properties of K ions were investigated from structural parameters obtained.
► Three types of the energy barrier for the hopping process were seen.
Journal: Solid State Ionics - Volume 194, Issue 1, 14 July 2011, Pages 5–8