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- Title
The Crystal Structures of α‐ and β‐F<sub>2</sub> Revisited.
- Authors
Ivlev, Sergei I.; Karttunen, Antti J.; Hoelzel, Markus; Conrad, Matthias; Kraus, Florian
- Abstract
The crystal structures of α‐F2 and β‐F2 have been reinvestigated using neutron powder diffraction. For the low‐temperature phase α‐F2, which is stable below circa 45.6 K, the monoclinic space group C2/c with lattice parameters a=5.4780(12), b=3.2701(7), c=7.2651(17) Å, β=102.088(18)°, V=127.26(5) Å3, mS8, Z=4 at 10 K can now be confirmed. The structure model was significantly improved, allowed for the anisotropic refinement of the F atom, and an F−F bond length of 1.404(12) Å was obtained, which is in excellent agreement with spectroscopic data and high‐level quantum chemical predictions. The high‐temperature phase β‐F2, stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm3‾n with the lattice parameter a=6.5314(15) Å, V=278.62(11) Å3, cP16, Z=8, at 48 K. β‐F2 is isotypic to γ‐O2 and δ‐N2. The centres of gravity of the F2 molecules are arranged like the atoms in the Cr3Si structure type. Fluorine: The crystal structures of α‐F2 and β‐F2 have been reinvestigated using neutron powder diffraction. For α‐F2, the structure model was significantly improved, allowed for the anisotropic refinement of the F atom. Data are in excellent agreement with spectroscopic investigations and high‐level quantum chemical predictions.
- Subjects
NEUTRON diffraction; ANISOTROPIC crystals; NEUTRON optics; MONOCLINIC crystal system; CRYSTAL structure
- Publication
Chemistry - A European Journal, 2019, Vol 25, Issue 13, p3310
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201805298