单晶结构阻碍了三氟化铀（UF3）铁电性的预测

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Inorganic Chemistry Pub Date : 2025-04-01 DOI:10.1021/acs.inorgchem.5c00450

Tobias B. Wassermann, Malte Sachs, Martin Etter, Florian Kraus

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引用次数: 0

摘要

首次通过气相结晶获得了三氟化铀UF3的单晶，并利用单晶x射线衍射（SCXRD）对其晶体结构进行了解析。研究表明，在T = 100 K时，UF3在三角形空间群P3′c1 （No. 165, hP24, gfda）中呈等型结晶，晶格参数a = 7.1510(2), c = 7.3230(4) Å， V = 324.30(3) Å3, Z = 6，解决了以往基于粉末衍射的研究中长期存在的结构模型模糊问题。梅面体孪晶模拟错误的6/mm劳级，使衍射数据复杂化。互补的量子化学计算支持这个实验的发现，证实了它的局部能量最小值。UF3晶体结构中的反转中心排除了先前预测的铁电性。

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Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF3

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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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.