Non-collinear ferroelectric H2O ice VIII

We present a non-collinear ferroelectric phase of ice VIII (space group Iba2). This non-collinear ferroelectric phase should be an important base together with the anti-ferroelectric (I41/amd) and the ferroelectric (P42nm) ices to describe the structure of disordered dense H2O ice (ice VII). The enthalpy of Iba2 is slightly larger than that of I41/amd and slightly smaller than that of P42nm (by < 1 mRy/molecule). The other ices could exist at finite temperatures as the energy difference is very small. The Iba2 ice VIII coexisting with the I41/amd one can explain some anomalies observed in previous experiments.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-08-28
DOI
https://doi.org/10.1063/5.0284931
Citations
1
Primary Topic
High-pressure geophysics and materials
Type
article
Field-Weighted Citation Impact
1.87
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article

Non-collinear ferroelectric H2O ice VIII

Toshiaki Iitaka, Hiroshi Fukui
1 citations
The Journal of Chemical Physics
High-pressure geophysics and materials
1.87
article

Non-collinear ferroelectric H2O ice VIII

Toshiaki Iitaka, Hiroshi Fukui
article en
1 citations

Abstract

We present a non-collinear ferroelectric phase of ice VIII (space group Iba2). This non-collinear ferroelectric phase should be an important base together with the anti-ferroelectric (I41/amd) and the ferroelectric (P42nm) ices to describe the structure of disordered dense H2O ice (ice VII). The enthalpy of Iba2 is slightly larger than that of I41/amd and slightly smaller than that of P42nm (by < 1 mRy/molecule). The other ices could exist at finite temperatures as the energy difference is very small. The Iba2 ice VIII coexisting with the I41/amd one can explain some anomalies observed in previous experiments.

The Journal of Chemical PhysicsVol. 163(8)
SPring-8 (JP), Japan Synchrotron Radiation Research Institute (JP), RIKEN Center for Computational Science (JP)
Openalex Percentile: Top 15%
High-pressure geophysics and materials
1.87
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