DFT-Guided Crystal Structure Redetermination and Lattice Dynamics of the Intermetallic Actinoid Compound UIr.

UIr has been discussed as a rare example of a noncentrosymmetric, ferromagnetic superconductor crystallizing in the acentric PdBi structure type (2, 16). Here we present a new structure model for UIr. By means of single-crystal and powder X-ray diffraction we find UIr to crystallize in the symmetric space group 2/, in line with previous calculations. The discrepancy with the previous noncentrosymmetric model in space group 2 is explained by the occurrence of twinning. The observed twinning hints toward a high-temperature displacive phase transition of UIr to the CrB structure type (, 8): we discuss the lattice dynamics corresponding to this transition by crystallographic symmetry mode analysis and by density functional theory (DFT). We find that spin-orbit coupling is essential to understand this phase transition. We apply our theoretical considerations for a critical judgment of the structure models of UPt and NpIr that have been reported to crystallize isotypically with UIr. We confirm that UPt is isotypic to UIr (2/), whereas we predict NpIr to crystallize in the CrB structure type. Our report on the centrosymmetric crystal structure of UIr has an effect on all those theoretical models that investigated potentially novel superconducting coupling mechanisms of this compound on the basis of the noncentrosymmetric structure model.