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Hollandite-type compounds are showed with chemical formula as AxMxM’ 8-xO16. In A-site enter to alkali metal or an alkaline earth metal. In M-site enter to divalent or trivalent metal, and in M’-site enter to tetravalent metal ion. Metal-oxygen octahedron builds onedimensional (1-D) tunnel taken along c-axis. The 1-D tunnel has cavity and bottle neck, and it is known that A-site will be settled in each cavity. In this study, the condition of guest ion sites of K1.88Ga1.88Sn6.12O16 was examined by single X-ray diffraction from 293K to 93K. And, the refinement used the following resiraint conditions; (a) full occupation at the metal site in a host structure, (b) charge neutrality in a whole crystal, (c) exist two K2-site (0, 0, z) shifted from cavity center <K1-site (0, 0, 0.5)> for one vacancy [1]. In refinement of K1.88Ga1.88Sn6.12O16 at 293K and 223K, the ADPs (Atomic Displacement Parameters) and the site occupation were optimized by using these restraint conditions. On the other hands, in refinement at 173K, 130K and 93K, the atomic coordinate of K1-site had to shift from cavity center for optimization. Furthermore, it was shown that the site occupation of K2-site increases from a theoretical value. Therefore, the newly following constraint conditions were introduced for optimizing refinement; (a’) K2-site (0, 0, z) is the guest ion site which adjacent to vacancy, (b’) the guest ion site next to K2-site is K3-site (0, 0, z’), and (c’) other guest ion sites in cavity center are K1-site. By using these equations it was showed the degradation of ADPs and reliability factor of guest ion site. From these results, it was thought that two or more guest ion sites near vacancy would shift from cavity center. Reference [1] Y, Michiue, Acta.Cryst. B63 (2007) 577-583.

New family of mixed nickel and group 13–14 metal tellurides with incommensurate structures