Crystal structure of the pyrochlore oxide superconductor KOs$_2$O$_6$

We report the single-crystal X-ray analysis of the structure of the pyrochlore oxide superconductor KOs $_{2}$ O $_{6}$ . The structure was identified as the $β$ -pyrochlore structure with space group $F d \overset{ˉ}{3} m$ and lattice constant $a$ = 10.089(2)~\AA at 300 K: the K atom is located at the 8 $b$ site, not at the 16 $d$ site as in conventional pyrochlore oxides. We found an anomalously large atomic displacement parameter $U_{i s o}$ = 0.0735(8)~\AA $^{2}$ at 300 K for the K cation, which suggests that the K cation weakly bound to an oversized Os $_{12}$ O $_{18}$ cage exhibits intensive rattling, as recently observed for clathrate compounds. The rattling of A cations is a common feature in the series of $β$ -pyrochlore oxide superconductors AOs $_{2}$ O $_{6}$ (A = Cs, Rb and K), and is greatest for the smallest K cation.

Crystal structure of the pyrochlore oxide superconductor KOs $_{2}$ O $_{6}$

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Crystal structure of the pyrochlore oxide superconductor KOs $_{2}$ O $_{6}$

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Crystal structure of the pyrochlore oxide superconductor KOs22​O66​

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Crystal structure of the pyrochlore oxide superconductor KOs22​O66​

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Crystal structure of the pyrochlore oxide superconductor KOs $_{2}$ O $_{6}$

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Crystal structure of the pyrochlore oxide superconductor KOs $_{2}$ O $_{6}$

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