RbBrF<sub>4</sub> Revisited

Ivlev, Sergei I.; Karttunen, Antti J.; Ostvald, Roman; Kraus, Florian

doi:10.1002/zaac.201500647

Cited by 23 publications

(15 citation statements)

References 33 publications

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“…[27] The basis sets for Li, Na, K, Rb, Cs, O, and F were also taken from previous studies (see Supporting Information for full basis set details). [42][43][44][45] All calculations were carried out using the CRYSTAL17 program package. [46] The reciprocal space for the salts was sampled using the respective Monkhorst-Pack-type k-point grid: Li 16 were used for all calculations.…”

Section: Synthesis Of Cs[mo 2 O 2 F 9 ]mentioning

confidence: 99%

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

et al. 2019

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Previous studies performed on samples of MoOF4 dissolved in anhydrous hydrogen fluoride (aHF) solutions have indicated the presence of the [Mo2O2F9]– anion. Building upon this earlier work, MoOF4, and MF (M = Li–Cs) were dissolved in aHF solutions to produce M[Mo2O2F9] (M = Li–Cs) salts. Structural analysis of the obtained compounds was performed using single‐crystal X‐ray diffraction. This study provides the first single crystal structures for the [MoVI2O2F9]– anion. Additionally, IR and Raman spectroscopy were used to characterize each salt. These spectra were compared to calculated ones for the solid‐state structure of each salt using the DFT‐PBE0 density functional method. The calculated spectra were used to give band assignments in the experimentally obtained spectra.

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Section: Synthesis Of Cs[mo 2 O 2 F 9 ]mentioning

confidence: 99%

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

et al. 2019

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“…] (at 100 K; this work) 1.8924 (9) 2.7112 (6) Na [BrF 4 ] (at 100 K; Ivlev et al, 2016) 1.899 (1) 2.4674 (4) Rb [BrF 4 ] (at RT; Ivlev et al, 2015) 1.932 (8) 2.851 (7) Cs [BrF 4 ] (at RT; Ivlev et al, 2013) 1.94 (7) Figure 1 The crystal structure of K [BrF 4 ] in a projection along the a axis. Displacement ellipsoids are shown at the 70% probability level.…”

Section: Refinementmentioning

confidence: 84%

Redetermination of the crystal structure of K[BrF₄] from single-crystal X-ray diffraction data

Ivlev

Kraus

2018

IUCr Data

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Single crystals of K [BrF 4 ], potassium tetrafluoridobromate(III), were grown from a solution of KHF 2 in bromine trifluoride. The current report is the first refinement of the crystal structure of K[BrF 4 ] using single-crystal X-ray diffraction data. In comparison with previous refinements from powder data, the fractional coordinates of the F atom were determined with higher precision, and anisotropic displacement parameters were refined for all atoms. The structure contains square-planar [BrF 4 ] À anions. The coordination polyhedron of the potassium cation is a square antiprism. Structure descriptionThe first attempt to elucidate the crystal structure of K[BrF 4 ] was carried out by Siegel using powder X-ray diffraction data (Siegel, 1956). He could index the powder pattern in a tetragonal cell, space group I4/mcm, with a = 6.162 (2), c = 11.081 (2) Å , and the [BrF 4 ]

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“…All five atoms Br(1), Br(2), Br(3), F(1), F(3) lie almost in one plane with the Br(2) atom shifted only 0.0415(7) Å from the least‐squares plane built on the other four atoms. Surprisingly, the resulting overall coordination of the central Br atom strongly resembles the square‐planar geometry of the anion [BrF 4 ] − and also the square‐planar coordination of the cation [BrF 2 ] + by neighboring fluorine atoms in compounds such as [BrF 2 ][SbF 6 ], [BrF 2 ] 2 [GeF 6 ], [BrF 2 ][AuF 4 ] …”

Section: Resultsmentioning

confidence: 99%

“…[105,129,130] The F-Sb-F bond angles are close to 908 and lie in the interval 88.7 (2) ]. [58,129,[131][132][133][134][135][136] Tribromonium(1 +)h exafluoridoiridate(1À), [Br 3 ][IrF 6 ], crystallizes in the triclinic space group P " 1( No. 2, aP20, 2i 10 )w ith a = 5.4686(5), b = 7.6861(8), c = 9.9830(9) , a = 85.320 (8), b = 82.060 (7), g = 78.466(7)8, V = 406.56(7) 3 , Z = 2a t1 00 K. Surprisingly,the compound is not isotypic to [Br 3 ][SbF 6 ], but is isotypic to the previouslyr eported [Br 3 ][AsF 6 ], [101] both belonging to the [I 3 ][AsF 6 ]s tructure type.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and Characterization of [Br₃][MF₆] (M=Sb, Ir), as well as Quantum Chemical Study of [Br₃]⁺ Structure, Chemical Bonding, and Relativistic Effects Compared with [XBr₂]⁺ (X=Br, I, At, Ts) and [TsZ₂]⁺ (Z=F, Cl, Br, I, At, Ts)

Ivlev

Gaul

Chen

et al. 2019

Chemistry A European J

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[Br3][SbF6] and [Br3][IrF6] were synthesized by interaction of BrF3 with Sb2O3 or iridium metal, respectively. The former compound crystallizes in the orthorhombic space group Pbcn (No. 60) with a=11.9269(7), b=11.5370(7), c=12.0640(6) Å, V=1660.01(16) Å3, Z=8 at 100 K. The latter compound crystallizes in the triclinic space group Ptrue1‾ (No. 2) with a=5.4686(5), b=7.6861(8), c=9.9830(9) Å, α=85.320(8), β=82.060(7), γ=78.466(7)°, V=406.56(7) Å3, Z=2 at 100 K. Both compounds contain the cation [Br3]+, which has a bent structure and is coordinated by octahedron‐like anions [MF6]− (M=Sb, Ir). Experimentally obtained cell parameters, bond lengths, and angles are confirmed by solid‐state DFT calculations, which differ from the experimental values by less than 2 %. Relativistic effects on the structure of the tribromonium(1+) cation are studied computationally and found to be small. For the heaviest analogues containing At and Ts, however, pronounced relativistic effects are found, which lead to a linear structure of the polyhalogen cation.

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RbBrF₄ Revisited

Cited by 23 publications

References 33 publications

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Redetermination of the crystal structure of K[BrF₄] from single-crystal X-ray diffraction data

Synthesis and Characterization of [Br₃][MF₆] (M=Sb, Ir), as well as Quantum Chemical Study of [Br₃]⁺ Structure, Chemical Bonding, and Relativistic Effects Compared with [XBr₂]⁺ (X=Br, I, At, Ts) and [TsZ₂]⁺ (Z=F, Cl, Br, I, At, Ts)

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RbBrF4 Revisited

Cited by 23 publications

References 33 publications

Lewis Acidic Behavior of MoOF4 towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Lewis Acidic Behavior of MoOF4 towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction data

Synthesis and Characterization of [Br3][MF6] (M=Sb, Ir), as well as Quantum Chemical Study of [Br3]+ Structure, Chemical Bonding, and Relativistic Effects Compared with [XBr2]+ (X=Br, I, At, Ts) and [TsZ2]+ (Z=F, Cl, Br, I, At, Ts)

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RbBrF₄ Revisited

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Lewis Acidic Behavior of MoOF₄ towards the Alkali Metal Fluorides in Anhydrous Hydrogen Fluoride Solutions

Redetermination of the crystal structure of K[BrF₄] from single-crystal X-ray diffraction data

Synthesis and Characterization of [Br₃][MF₆] (M=Sb, Ir), as well as Quantum Chemical Study of [Br₃]⁺ Structure, Chemical Bonding, and Relativistic Effects Compared with [XBr₂]⁺ (X=Br, I, At, Ts) and [TsZ₂]⁺ (Z=F, Cl, Br, I, At, Ts)