Tobias B. Wassermann, Malte Sachs, Martin Etter, Florian Kraus
{"title":"Single Crystal Structure Precludes Predicted Ferroelectricity of Uranium Trifluoride, UF3","authors":"Tobias B. Wassermann, Malte Sachs, Martin Etter, Florian Kraus","doi":"10.1021/acs.inorgchem.5c00450","DOIUrl":null,"url":null,"abstract":"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 UF<sub>3</sub> crystallizes isotypic to the tysonite structure type in the trigonal space group <i>P</i>3̅<i>c</i>1 (No. 165, <i>hP</i>24, <i>gfda</i>) with lattice parameters <i>a</i> = 7.1510(2), <i>c</i> = 7.3230(4) Å, and <i>V</i> = 324.30(<sup>3</sup>) Å<sup>3</sup>, <i>Z</i> = 6, at <i>T</i> = 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/<i>mmm</i>. 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.","PeriodicalId":40,"journal":{"name":"Inorganic Chemistry","volume":"33 1","pages":""},"PeriodicalIF":4.7000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.inorgchem.5c00450","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
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.
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.
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