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C575 suggested to occur in [100]. From consider of the interaction between the dodecahedral and tetrahedral cations, it is inferred that a part of V5+ occupies the 48f site (x, 0, 0.25), off-centered along [100], and the remainder stays at the 24d site (0.375, 0, 0.25), the average position. To confirm the presence of the V static disorder, the refinement based on this split-atom model was conducted at 96 K by applying isotropic ADPs (Uiso) only in V5+ at the 24d and 48f sites under the constraint of Uiso(24d) = Uiso(48f). The electron density distribution was better fitted by this refinement, and the isotropic ADP of V5+ [Uiso = 0.00283(16) Å2] resulted in the smaller value than that [Ueq = 0.00457(3) Å2] from the refinement on the normal model, assigning V5+ only to the 24d site. Moreover, the resulting V positional parameter at the 48f site is x = 0.3835(3), significantly deviating from the 24d site. The displacement quantity from the 24d site to this 48f position is 0.107(4) Å, agreeing approximately with √<u>static [= 0.079(1) Å] of V5+. Thus, we conclude that the peculiar atomic displacement behavior of V5+ is due to its static disorder along [100].

HT-behavior of fettelite: fast ion conduction and ionic phase transition