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Caesium propano-ate monohydrate.

Erika Samolová1, Jan Fábry1

  • 1Inst. of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic.

Acta Crystallographica. Section E, Crystallographic Communications
|August 27, 2020
PubMed
Summary

This study details the crystal structure of caesium propanoate monohydrate, revealing columns of caesium ions, propanoate molecules, and water molecules interconnected by hydrogen bonds.

Keywords:
Cambridge Structural Databasecrystal structurehydrateshydrogen bondingmetal–organic compoundsoccupational disorderpositional disorder

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Area of Science:

  • Crystallography
  • Inorganic Chemistry
  • Materials Science

Background:

  • Caesium propanoate monohydrate (Cs⁺·C₃H₅O₂⁻·H₂O) is an ionic compound with potential applications in materials science.
  • Understanding its crystal structure is crucial for predicting its physical and chemical properties.

Purpose of the Study:

  • To elucidate the detailed crystal structure of caesium propanoate monohydrate.
  • To analyze the arrangement of caesium cations, propanoate anions, and water molecules within the unit cell.
  • To investigate the hydrogen bonding network and coordination geometry of caesium ions.

Main Methods:

  • Single-crystal X-ray diffraction was used to determine the crystal structure.
  • Analysis of atomic positions, space group symmetry (P2₁m), and unit cell parameters.
  • Identification and characterization of hydrogen bonds (Ow-H⋯Op) and coordination environments.

Main Results:

  • The crystal structure features two distinct caesium cations, one propanoate molecule, and two water molecules per asymmetric unit.
  • These components assemble into columns aligned along the c-axis with mm2 symmetry.
  • Four bifurcated intermolecular and intramolecular hydrogen bonds of moderate strength connect these columns and exist within them.
  • One caesium cation exhibits trigonal-prismatic coordination (2 water, 4 carboxylate O atoms), while the other shows a tetragonal-prismatic arrangement (4 water, 4 carboxylate O atoms).

Conclusions:

  • Caesium propanoate monohydrate forms a unique columnar crystal structure.
  • The hydrogen bonding network plays a significant role in stabilizing the structure.
  • The distinct coordination geometries of caesium ions influence the overall structural framework.