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@ARTICLE{Wassermann:641240,
      author       = {Wassermann, Tobias B. and Sachs, Malte and Etter, Martin
                      and Kraus, Florian},
      title        = {{S}ingle {C}rystal {S}tructure {P}recludes {P}redicted
                      {F}erroelectricity of {U}ranium {T}rifluoride, {UF}$_3$},
      journal      = {Inorganic chemistry},
      volume       = {64},
      number       = {14},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2025-04971},
      pages        = {7088 - 7095},
      year         = {2025},
      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.},
      cin          = {DOOR ; HAS-User / FS-PETRA-D},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-D-20210408},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / 6G3 - PETRA III (DESY) (POF4-6G3) /
                      DFG project G:(GEPRIS)440719683 -
                      Hochleistungscompute-Cluster (440719683)},
      pid          = {G:(DE-HGF)POF4-632 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)440719683},
      experiment   = {EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.inorgchem.5c00450},
      url          = {https://bib-pubdb1.desy.de/record/641240},
}