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Tris(methylammonium) hydrogenphosphate dihydrogenphosphate.

Jan Fábry1, Radmila Krupková, Premysl Vanek

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

Acta Crystallographica. Section C, Crystal Structure Communications
|February 4, 2006
PubMed
Summary

This study investigates the crystal structure of a novel compound, 3CH6N+.HPO4(2-).H2PO4-, revealing ordered hydrogen bonds. Such ordered structures are uncommon in hydrogenphosphate and dihydrogenphosphate compounds.

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Area of Science:

  • Crystallography
  • Materials Science
  • Chemical Physics

Background:

  • Hydrogen bonding plays a crucial role in the self-assembly of crystalline materials.
  • Understanding the arrangement of hydrogenphosphate and dihydrogenphosphate anions is key to designing new functional materials.

Purpose of the Study:

  • To elucidate the crystal structure of the title compound, 3CH6N+.HPO4(2-).H2PO4-.
  • To characterize the hydrogen bonding network within the crystal lattice.
  • To investigate the occurrence of ordered hydrogenphosphate and dihydrogenphosphate components.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the atomic arrangement.
  • Hydrogen bond distances and angles were analyzed to understand intermolecular interactions.

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  • The ordering of hydrogen atoms within the phosphate groups was assessed.

    • Main Results:

    • The title compound forms a crystal structure with interconnected moieties via O-H...O and N-H...O hydrogen bonds.
    • Specific ranges for O...O (2.5366–2.5785 Å) and N...O (2.7437–2.9967 Å) distances were observed.
    • Three C-H...O hydrogen bonds were identified, with C...O distances ranging from 3.2310–3.3345 Å.
    • All hydrogen atoms in the structure were found to be ordered.

    Conclusions:

    • The crystal structure of 3CH6N+.HPO4(2-).H2PO4- is characterized by an ordered hydrogen bonding network.
    • The presence of ordered hydrogenphosphate and dihydrogenphosphate components is a rare structural feature.
    • This finding contributes to the understanding of phosphate-based crystal structures and their hydrogen bonding patterns.