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The Modulated Crystal Structure of K2V3O8.

Shiyun Jin1,2, Arnab Banerjee1,3, Xiaoping Wang1

  • 1Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.

Inorganic Chemistry
|January 13, 2026
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Summary
This summary is machine-generated.

Weak lattice distortions in K2V3O8 tune magnetic interactions. Researchers solved its low-temperature structure, revealing a modulated phase and explaining spin-lattice coupling in this quantum magnet.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Crystallography

Background:

  • Square-lattice quantum magnets exhibit tunable magnetic interactions via lattice distortions.
  • K2V3O8, a mixed-valence fresnoite oxide, shows significant spin-lattice coupling at low temperatures.
  • Understanding the low-temperature structure is crucial for elucidating its magnetic properties.

Purpose of the Study:

  • To determine the precise low-temperature crystal structure of K2V3O8.
  • To identify the structural distortions responsible for spin-lattice coupling.
  • To provide a symmetry-based explanation for observed physical anomalies.

Main Methods:

  • Single-crystal neutron diffraction at 90 K and laboratory X-ray diffraction at 50 K.
  • Structure solution in superspace group Cmm2(β,0,1/2)0s0, describing a (3+1)D incommensurately modulated phase.
  • Symmetry-mode analysis using a de Wolff section to decompose structural distortions.

Main Results:

  • The low-temperature structure is an orthorhombic (3+1)D incommensurately modulated phase.
  • A single 1D modulation wave along q = 0.626(1)a* + 1/2c* describes the structure more naturally.
  • Three dominant symmetry modes (GM3, A5, Z5) explain framework tilt, interlayer shear, and c-axis breathing, linked to oxygen and K+ displacements.

Conclusions:

  • The resolved modulated structure provides a unified explanation for low-temperature Raman and IR anomalies.
  • The identified structural distortions are the origin of spin-lattice coupling in this S=1/2 2D quantum spin compound.
  • Lattice distortions are key to tuning magnetic interactions in K2V3O8.