Local structures and transport properties of K ions in a hollandite superstructure KxMg(8 + x)/3Sb(16 − x)/3O16 |
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Authors: | Yuichi Michiue |
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Institution: | National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan |
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Abstract: | 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. |
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Keywords: | Hollandite Superstructure X-ray diffraction Probability density function |
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