16893-41-7

Basic information

• Product Name: Cesium hexafluorophosphate
• Synonyms: Caesium hexafluorophosphate;Cesium hexafluorophosphate
• CAS NO: 16893-41-7
• Molecular Weight: 277.87
• Mol File: 16893-41-7.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: Cesium hexafluorophosphate(CAS DataBase Reference)
• NIST Chemistry Reference: Cesium hexafluorophosphate(16893-41-7)
• EPA Substance Registry System: Cesium hexafluorophosphate(16893-41-7)

Safety Data

• Hazardous Substances Data: 16893-41-7(Hazardous Substances Data)

Usage

General Description

Cesium hexafluorophosphate is a chemical compound with the formula CsPF6. It is an inorganic compound that typically comes as a white crystalline solid. The compound is often used in organic synthesis for its non-coordinating anion. It is sensitive to moisture but very resistant to heat. It is soluble in water, and in polar and nonpolar solvents, making it useful in a variety of chemical processes. Cesium hexafluorophosphate is generally considered stable, yet it is classified as an irritant to the skin, eyes, and respiratory system, requiring safe handling procedures.

Upstream product

• 58702-88-8 NF₄⁽¹⁺⁾*PF₆^(1-)=NF₄PF₆ 
• 534-17-8 caesium carbonate 
• 13400-13-0 cesium fluoride 
• 7783-55-3 trifluorophosphane 
• 15690-63-8 cesium chloride 

Downstream Products

• 16949-12-5 cesium hexafluoroantimonate 
• 7647-19-0 phosphorus pentafluoride 

Relevant articles and documents

DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium

Bis(trifluoromethylsulfonyl)imide (NTf2?) and hexafluorophosphate (PF6?) are the most frequently used anions for hydrophobic ionic liquids (ILs) which have been considered as promising solvents in the extraction of cesium ions. The interactions of NTf2? and PF6? with Cs+ were explored in this work. The results of DFT calculation indicated that both Cs+ and Cs(18C6)+ prefer to interact with two NTf2? or PF6? anions in gas phase, where 18C6 is 18-crown-6. The complex of Cs(NTf2)2? was observed in electrospray ionization mass spectrometry (ESI-MS), and the complexes of [Cs(18C6)NTf2]2 and [Cs(18C6)PF6]2 were crystallized in which Cs(18C6)+ interacted with two anions. The interactions of NTf2? with cesium resulted in a synergistic effect between dicyclohexano-18-crown-6 (DCH18C6) and NTf2? in the extraction of Cs+ using n-octanol as diluent. However, DFT calculation revealed that the complex Cs(DCH18C6)+ interacted with one NTf2? anion was more thermodynamically stable than that with two anions in organic phase, different from that in gas phase.

Tetrafluorophosphite, PF4-, anion

N(CH3)4+PF4-, the first example of a PF4- salt, has been prepared from N(CH3)4F and PF3 using either CH3CN, CHF3, or excess PF3 as a solvent. The salt is a white, crystalline solid which is thermally stable up to 150 °C where it decomposes to N(CH3)3, CH3F, and PF3. The structure of the PF4- anion was studied by variable temperature 31P and 19F NMR spectroscopy, infrared and Raman spectroscopy, SCF, MP2, local and nonlocal density functional calculations, a normal coordinate analysis, and single-crystal X-ray diffraction. The anion possesses a pseudo trigonal bipyramidal structure with two longer axial bonds and an equatorial plane containing two shorter equatorial bonds and a sterically active free valence electron pair. In solution, it undergoes an intramolecular exchange process by the way of a Berry pseudorotation mechanism. The vibrational frequencies observed for PF4- in solid N(CH3)4PF4 are in excellent agreement with those calculated for free gaseous PF4-. The X-ray diffraction study tetragonal, space group P4?21m, a = 8.465(3) A?, c = 5.674(2) A?, Z = 2, R = 0.0723 for 268 observed [F ≥ σ(F)] reflections suffers from a 3-fold disorder with unequal occupancy factors for the equatorial fluorine atoms of PF4- but confirms its pseudo trigonal bipyramidal structure and the axial P-F bond length calculated for the free ion.