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Twisted [C2O5]2--groups in Ba[C2O5] pyrocarbonate.

Dominik Spahr1, Lkhamsuren Bayarjargal1, Eiken Haussühl1

  • 1Goethe University Frankfurt, Institute of Geosciences, Altenhöferallee 1, Frankfurt 60438, Germany. d.spahr@kristall.uni-frankfurt.de.

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|September 25, 2023
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Summary

Researchers discovered a novel inorganic pyrocarbonate salt, barium pyrocarbonate (Ba[C2O5]), featuring uniquely twisted pyrocarbonate anions. This finding expands the chemical possibilities for this class of compounds.

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • High-pressure physics

Background:

  • Pyrocarbonates are inorganic compounds containing the pyrocarbonate anion ([C2O5]2-).
  • Previous studies have not reported twisted pyrocarbonate anions.
  • Barium carbonate (BaCO3) and carbon dioxide (CO2) are common precursors in high-pressure synthesis.

Purpose of the Study:

  • To synthesize and characterize a novel inorganic pyrocarbonate salt.
  • To investigate the structural properties of pyrocarbonate anions under high pressure.
  • To explore the chemical variability of novel pyrocarbonate compounds.

Main Methods:

  • High-pressure synthesis using a laser-heated diamond anvil cell.
  • Single-crystal synchrotron X-ray diffraction for crystal structure determination.
  • Density functional theory (DFT) calculations for structural confirmation.

Main Results:

  • Successful synthesis of barium pyrocarbonate (Ba[C2O5]) at 30(2) GPa and ~1500(200) K.
  • Discovery of a unique twisted atomic arrangement in the pyrocarbonate anion ([C2O5]2-).
  • Observed Ba[C2O5] in the pressure range of 5-30 GPa with P6/m symmetry.

Conclusions:

  • The discovery of twisted pyrocarbonate anions in Ba[C2O5] reveals an unexpected structural degree of freedom.
  • This finding suggests a broader chemical variability within the pyrocarbonate compound class.
  • The study provides new insights into the behavior of carbonates under extreme pressure conditions.