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Based on geometry optimization and magnetic structure investigations within density functional theory, a unique uranium nitride fluoride, isoelectronic with UO 2 , is shown to present peculiar differentiated physical properties. These specificities versus the oxide are related to the mixed anionic substructure and the layered-like tetragonal structure characterized by covalent-like [U 2 N 2 ] 2+  motifs interlayered by ionic-like [F 2 ] 2−  ones and illustrated herein with electron localization function projections. Particularly, the ionocovalent chemical picture shows, based on overlap population analyses, stronger U–N bonding versus U–F and  d (U–N)&lt; d (U–F) distances. Further generalized gradient approximation+U calculations provide the ground state magnetic structure as insulating antiferromagnet with ±2 μ B  magnetization per magnetic sub-cell and ~2 eV band gap.

First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF)