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

Abstract

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 $Fd\bar{3}m$ and lattice constant $a$ = 10.089(2)~Åat 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)~Å$^2$ 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.