The Crystal Structures of α- and β-F 2 Revisited
Research output: Contribution to journal › Article › Scientific › peer-review
Researchers
Research units
- University of Marburg
- Technische Universität München
Abstract
The crystal structures of α-F 2 and β-F 2 have been reinvestigated using neutron powder diffraction. For the low-temperature phase α-F 2 , 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) Å 3 , 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-F 2 , stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm (Formula presented.) n with the lattice parameter a=6.5314(15) Å, V=278.62(11) Å 3 , cP16, Z=8, at 48 K. β-F 2 is isotypic to γ-O 2 and δ-N 2 . The centres of gravity of the F 2 molecules are arranged like the atoms in the Cr 3 Si structure type.
Details
| Original language | English |
|---|---|
| Pages (from-to) | 3310-3317 |
| Number of pages | 8 |
| Journal | Chemistry - A European Journal |
| Volume | 25 |
| Issue number | 13 |
| Publication status | Published - 1 Jan 2019 |
| MoE publication type | A1 Journal article-refereed |
- crystal structure, fluorine, neutron diffraction, quantum chemical calculations, FREQUENCIES, EXCITATION, TRIPLE, PERTURBATION, NEUTRON-DIFFRACTION, SINGLE-CRYSTAL, BASIS-SETS, SPECTRUM, MATRIX-ISOLATION, DERIVATIVES
Research areas
ID: 32144915
