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Interplay between WO6 Octahedra Rigidity and Li Sub-Lattice Flexibility in Triclinic Li2W2O7: Raman, DFT, Hirshfeld

José G da Silva Filho1, Gilberto D Saraiva1, Paulo T C Freire2

  • 1Faculty of Education, Sciences and Letters of the Sertão Central, State University of Ceará, 63902-098 Quixadá, Ceará, Brazil.

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This study investigates triclinic lithium tungstate (Li2W2O7), revealing its structural, electronic, and elastic properties. A pressure-induced phase transition was observed, driven by the interaction between WO6 octahedra and the Li-O sublattice.

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Area of Science:

  • Solid State Chemistry
  • Materials Science
  • Computational Materials Science

Background:

  • Triclinic Li2W2O7 is a material with potential applications, but its comprehensive properties require detailed investigation.
  • Understanding the interplay between structural, electronic, elastic, and vibrational characteristics is crucial for materials design.

Purpose of the Study:

  • To conduct a combined experimental and theoretical investigation of triclinic Li2W2O7.
  • To elucidate its structural, electronic, elastic, and vibrational properties.
  • To characterize its response to high pressure and identify any phase transitions.

Main Methods:

  • Rietveld refinement for crystal structure confirmation.
  • Density functional theory (DFT) calculations (DFT-GGA/PBE) for lattice parameters, electronic structure, and phonon calculations.
  • Bader charge analysis for interaction characterization.
  • Elastic constant calculations for mechanical stability.
  • Raman spectroscopy (ambient and high-pressure) for vibrational properties and phase transition detection.
  • Hirshfeld surface analysis for crystal packing.

Main Results:

  • Experimental crystal structure confirmed and DFT calculations showed good agreement with experimental lattice parameters (<5% deviation).
  • Predominantly ionic Li-O interactions and significant W-O covalency were identified, with a wide O 2p → W 5d charge-transfer band gap characteristic of d0 tungstates.
  • Mechanical stability was confirmed, with Li···O/O···Li contacts dominating crystal packing (55.7%) and a 22.15% void fraction.
  • Raman spectroscopy revealed pronounced Li atomic motion in WO6 vibrations and indicated a pressure-induced structural phase transition between 6.3 and 7.5 GPa.
  • The phase transition is attributed to octahedral tilting and symmetry reduction, governed by the interplay between rigid WO6 octahedra and a compressible Li-O sublattice.

Conclusions:

  • The study provides a comprehensive understanding of triclinic Li2W2O7's properties.
  • A pressure-induced phase transition was identified and characterized, offering insights into its high-pressure behavior.
  • The findings contribute to the knowledge of tungstate materials and their potential applications under varying conditions.