Pressure-Induced Isostructural Phase Transition and Correlation of FeAs Coordination with the Superconducting Properties of 111-Type Na1-xFeAs

The effect of pressure on the crystalline structure and superconducting transition temperature (T{sub c}) of the 111-type Na{sub 1-x}FeAs system using in situ high-pressure synchrotron X-ray powder diffraction and diamond anvil cell techniques is studied. A pressure-induced tetragonal to tetragonal isostructural phase transition was found. The systematic evolution of the FeAs{sub 4} tetrahedron as a function of pressure based on Rietveld refinements on the powder X-ray diffraction patterns was obtained. The nonmonotonic T{sub c}(P) behavior of Na{sub 1-x}FeAs is found to correlate with the anomalies of the distance between the anion (As) and the iron layer as well as the bond angle of As-Fe-As for the two tetragonal phases. This behavior provides the key structural information in understanding the origin of the pressure dependence of T{sub c} for 111-type iron pnictide superconductors. A pressure-induced structural phase transition is also observed at 20 GPa.