Characterization of Calcium Oxalate Hydrates and the Transformation Process

Iris H. Valido, Joaquim M. Rius-Bartra, Roberto Boada, Montserrat Resina-Gallego, Manuel Valiente, Montserrat López-Mesas*

*Corresponding author for this work

Research output: Contribution to journalArticleResearchpeer-review

9 Citations (Scopus)


Calcium oxalate can be found in humans as kidney stones and in cultural heritage as films in two crystallographic species, dihydrate (COD/weddellite) and/or monohydrate (COM/whewellite). Due to its instability, COD is transformed into COM. Studying this crystalline conversion provides information about the origin of the monohydrated species, which will help in the assessment of prevention measurements to avoid their formation. In the present study, the synthesis of calcium oxalate hydrate microcrystals has been carefully performed to avoid mixture of phases in the final products; the long and short range order structure of both species have been studied by X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS), respectively. This structural information was considered in the density functional theory (DFT) computational study performed to assign the characteristic vibrational IR and Raman frequencies found. This detailed characterization allows an unambiguous assignment of the vibrations, thus providing the appropriate parameters required to monitor and characterize the transformation process.

Original languageAmerican English
Publication statusAccepted in press - 2020


  • FTIR spectroscopy
  • Weddellite
  • Whewellite
  • X-ray Absortion spectroscopy
  • X-ray diffraction


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