Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF₃.

ABSTRACT: Single crystals of uranium trifluoride, UF₃, were obtained for the first time via gas-phase crystallization, enabling the resolution of its crystal structure using single-crystal X-ray diffraction (SCXRD). The study reveals that UF₃ crystallizes isotypic to the tysonite structure type in the trigonal space group P3̅c1 (No. 165, hP24, gfda) with lattice parameters a = 7.1510(2), c = 7.3230(4) Å, and V = 324.30(³) ų, Z = 6, at T = 100 K, resolving long-standing structure model ambiguities from prior studies based on powder diffraction. Merohedral twinning complicates the diffraction data by simulating the wrong Laue class 6/mmm. Complementary quantum chemical calculations suppor

SUBMITTER: Wassermann TB 

PROVIDER: S-EPMC12001251 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature