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Periodic Hirshfeld Atom Refinement.

Kanghyun Chu1, Dylan Jayatilaka2,3, Lorraine A Malaspina1

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The Journal of Physical Chemistry Letters
|February 27, 2026
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Summary
This summary is machine-generated.

Periodic Hirshfeld Atom Refinement (pHAR) extends crystallographic analysis to periodic networks, improving X-H bond precision. This new method significantly increases reliable experimental data for B-H bonds.

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Area of Science:

  • Crystallography
  • Quantum Chemistry
  • Materials Science

Background:

  • Hirshfeld Atom Refinement (HAR) accurately refines hydrogen atom parameters from X-ray diffraction data.
  • Conventional HAR is limited to molecular crystals, excluding periodic network structures.

Purpose of the Study:

  • Introduce a new variant of periodic HAR (pHAR) applicable to any periodic-network structure.
  • Ensure compatibility with conventional HAR using atom-centered Gaussian orbitals and Bloch wave formalism.

Main Methods:

  • Developed a new variant of periodic HAR (pHAR).
  • Employed atom-centered Gaussian orbitals with a Bloch wave formalism.
  • Tested pHAR against single-crystal diffraction data for boranes and borates.

Main Results:

  • pHAR shows close agreement of X-H bond lengths with neutron diffraction data.
  • Achieved improved precision in structural parameters for periodic networks.
  • Nearly doubled the available reliable experimental data on B-H bonds.

Conclusions:

  • pHAR successfully extends HAR to periodic-network structures.
  • The method provides highly precise X-H bond lengths, particularly for B-H bonds.
  • pHAR significantly enhances the structural analysis capabilities in crystallography.