Journal Article

PUBDB-2025-04971

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF$_3$

Wassermann, T. B. ; Sachs, M. ; Etter, M.DESY* ; Kraus, F. (Corresponding author)Extern*

2025
American Chemical Society Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.inorgchem.5c00450  doi:10.3204/PUBDB-2025-04971

Abstract: Single crystals of uranium trifluoride, UF$_3$, 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$\bar{3}$c1 (No. 165, hP24, gfda) with lattice parameters a = 7.1510(2), c = 7.3230(4) Å, and V = 324.30(3) Å$^3$, 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$_3$ precludes the previously predicted ferroelectricity.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-D (FS-PETRA-D)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)440719683 - Hochleistungscompute-Cluster (440719683) (440719683)

Experiment(s):

1. PETRA Beamline P02.1 (PETRA III)

Appears in the scientific report 2025

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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