Abstract
Single crystals of barium bis-[tetra-fluorido-bromate(III)], Ba[BrF4]2, were obtained in the form of tiny blocks. Crystal-structure refinement of Ba[BrF4]2 from single-crystal X-ray diffraction data confirmed the previous model obtained on the basis of powder data [Ivlev et al. (2014 ▸). Eur. J. Inorg. Chem. pp. 6261-6267], but with all atoms refined with anisotropic displacement parameters. The crystal structure consists of two symmetry-independent barium cations that are each coordinated by twelve fluorine atoms, forming edge-sharing polyhedra, and an almost square-planar [BrF4]- anion. The compound crystallizes in the Ba[AuF4]2 structure type.
Highlights
The first synthesis of Ba[BrF4]2 was performed by Sharpe & Emeleus (1948) by treating anhydrous barium chloride or barium fluoride with bromine trifluoride
The thermal properties of Ba[BrF4]2 were later studied by Kiselev and co-workers, who investigated the thermal decomposition of Ba[BrF4]2 to yield barium fluoride (Kiselev et al, 1987)
We showed that Ba[BrF4]2 crystallizes in the space group I4 and adopts the Ba[AuF4]2 structure type
Summary
The first synthesis of Ba[BrF4]2 was performed by Sharpe & Emeleus (1948) by treating anhydrous barium chloride or barium fluoride with bromine trifluoride. To the best of our knowledge, our report on the crystal structure of Ba[BrF4]2 determined from X-ray and neutron powder diffraction data at 300 K was the first structural investigation of the title compound (Ivlev et al, 2014). We present our results on the re-refinement of the crystal structure of Ba[BrF4]2 from single-crystal X-ray diffraction data at 100 K. The resulting Br—F bond lengths are 1.829 (13), 1.861 (12), 1.934 (13), and 1.935 (13) A , which is comparable with our previous model on basis of powder data [cf.: 1.800 (4), 1.856 (4), 1.902 (4), 1.935 (2) A ]. The two longer Br—F bond lengths correspond to the F atoms coordinating two barium cations each. The two other fluorine atoms coordinate only to one barium cation each and have shorter Br—F bond lengths. Ba[BrF4]2 449.16 Tetragonal, I4 100 9.5823 (6), 8.0380 (11) 738.05 (14) 4 Cu K 55.60 0.02 Â 0.02 Â 0.01
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