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Updated: May 10, 2025

An Externally-Heated Diamond Anvil Cell for Synthesis and Single-Crystal Elasticity Determination of Ice-VII at High Pressure-Temperature Conditions
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Structure of ice VII with Hirshfeld atom refinement.

Roman Gajda1, Michał Chodkiewicz1, Dongzhou Zhang2

  • 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, Poland.

Iucrj
|April 25, 2025
PubMed
Summary

Hirshfeld atom refinement (HAR) using X-ray diffraction successfully determined the crystal structure of disordered cubo-ice (ice VII). This method provides results comparable to neutron diffraction, even with challenging hydrogen atoms.

Keywords:
Hirshfeld atom refinementanisotropic displacement parameterscubo-iceice VII structure

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Area of Science:

  • Crystallography
  • Materials Science
  • High-Pressure Physics

Background:

  • Disordered hydrogen atoms in ice structures complicate crystal structure refinement.
  • Neutron diffraction is typically preferred for precise ice structure determination due to hydrogen atom challenges.
  • Previous work demonstrated Hirshfeld atom refinement (HAR) with X-ray data for ice VI.

Purpose of the Study:

  • To investigate the crystal structure of high-pressure cubo-ice (ice VII) using HAR.
  • To compare HAR results with neutron diffraction data for ice VII.
  • To assess the feasibility of HAR for disordered ice structures.

Main Methods:

  • Single crystals of cubo-ice (ice VII) were grown under pressure using diamond anvil cells.
  • X-ray diffraction data were collected using synchrotron and laboratory diffractometers.
  • Data were refined using Hirshfeld atom refinement (HAR).

Main Results:

  • HAR of ice VII X-ray data yielded structural parameters in excellent agreement with neutron diffraction for bond lengths.
  • Fair agreement was achieved for hydrogen atom anisotropic displacement parameters (ADPs).
  • Unconstrained refinements with split-atom models were successfully performed.

Conclusions:

  • Hirshfeld atom refinement (HAR) is a viable alternative to neutron diffraction for refining disordered ice structures like ice VII.
  • X-ray diffraction combined with HAR can accurately determine key structural parameters, including hydrogen atom positions.
  • This approach offers a powerful tool for studying complex ice polymorphs.