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Updated: May 16, 2025
Comparison of Two Different Synthesis Methods of Single Crystals of Superconducting Uranium Ditelluride
Published on: July 8, 2021
Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF3
Tobias B Wassermann1, Malte Sachs1, Martin Etter2
1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
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) Å3, 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 UF3 precludes the previously predicted ferroelectricity.
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