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

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

2005-12-28

arxiv.org/abs/cond-mat/0512683v1

Physics

Condensed Matter

Superconductivity

5 pages, 5 figures, to appear in J. Solid. State. Chem

Scientific paper

10.1016/j.jssc.2005.10.039

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 $\beta$-pyrochlore structure with space group $Fd\bar{3}m$ 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 $U_\mathrm{iso}$ = 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 $\beta$-pyrochlore oxide superconductors AOs$_2$O$_6$ (A = Cs, Rb and K), and is greatest for the smallest K cation.

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