%0 Journal Article
%A Wassermann, Tobias B.
%A Sachs, Malte
%A Etter, Martin
%A Kraus, Florian
%T Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF<sub>3</sub>
%J Inorganic chemistry
%V 64
%N 14
%@ 0020-1669
%C Washington, DC
%I American Chemical Society
%M PUBDB-2025-04971
%P 7088 - 7095
%D 2025
%X Single crystals of uranium trifluoride, UF<sub>3</sub>, 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 P―3c1 (No. 165, hP24, gfda) with lattice parameters a = 7.1510(2), c = 7.3230(4) Å, and V = 324.30(3) Å<sup>3</sup>, 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 support the findings from this experiment, confirming its local energetic minimum. The inversion center in the crystal structure of UF<sub>3</sub> precludes the previously predicted ferroelectricity.
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1021/acs.inorgchem.5c00450
%U https://bib-pubdb1.desy.de/record/641240