Temperature dependent crystal structure re‐determination and electronic properties of UI3

Abstract

AbstractIn this work, we have re‐investigated the structural and physical properties of UI3 by means of temperature dependent powder neutron diffraction, heat capacity and magnetic measurements. We confirm that UI3 crystallizes in the PuBr3 structure type, space group Cmcm. We did not observe any temperature dependent structural phase transition in the temperature range from 10 to 300 K. We further report the first quantum chemical calculations of UI3 by density functional theory (DFT). The calculated structural and electronic properties demonstrate the pronounced two‐dimensional anisotropic effects present in UI3 due to its layered structure.