Atomic distribution and local structure in ice VII from in situ neutron diffraction Article Swipe
K. Yamashita
,
Kazuki Komatsu
,
Stefan Klotz
,
Óscar Fabelo
,
M. T. Fernández‐Díaz
,
Jun Abe
,
Shinichi Machida
,
Takanori Hattori
,
Tetsuo Irifune
,
Toru Shinmei
,
Kazumasa Sugiyama
,
Toru Kawamata
,
Hiroyuki Kagi
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1073/pnas.2208717119
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1073/pnas.2208717119
Ice polymorphs show extraordinary structural diversity depending on pressure and temperature. The behavior of hydrogen-bond disorder not only is a key ingredient for their structural diversity but also controls their physical properties. However, it has been a challenge to determine the details of the disordered structure in ice polymorphs under pressure, because of the limited observable reciprocal space and inaccuracies related to high-pressure techniques. Here, we present an elucidation of the disordered structure of ice VII, the dominant high-pressure form of water, at 2.2 GPa and 298 K, from both single-crystal and powder neutron-diffraction techniques. We reveal the three-dimensional atomic distributions from the maximum entropy method and unexpectedly find a ring-like distribution of hydrogen in contrast to the commonly accepted discrete sites. In addition, total scattering analysis at 274 K clarified the difference in the intermolecular structure from ice VIII, the ordered counterpart of ice VII, despite an identical molecular geometry. Our complementary structure analyses robustly demonstrate the unique disordered structure of ice VII. Furthermore, these findings are related to proton dynamics, which drastically vary with pressure, and will contribute to an understanding of the structural origin of anomalous physical properties of ice VII under pressures.
Related Topics
Concepts
Neutron diffraction
Intermolecular force
Ice Ih
Neutron scattering
Reciprocal lattice
Crystallography
Hydrogen bond
Crystal structure
Chemistry
Ice crystals
Molecular dynamics
Chemical physics
Diffraction
Neutron
Materials science
Molecule
Physics
Computational chemistry
Optics
Nuclear physics
Organic chemistry
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1073/pnas.2208717119
- OA Status
- green
- Cited By
- 10
- References
- 39
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4297092678
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4297092678Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1073/pnas.2208717119Digital Object Identifier
- Title
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Atomic distribution and local structure in ice VII from in situ neutron diffractionWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
- Publication date
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2022-09-26Full publication date if available
- Authors
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K. Yamashita, Kazuki Komatsu, Stefan Klotz, Óscar Fabelo, M. T. Fernández‐Díaz, Jun Abe, Shinichi Machida, Takanori Hattori, Tetsuo Irifune, Toru Shinmei, Kazumasa Sugiyama, Toru Kawamata, Hiroyuki KagiList of authors in order
- Landing page
-
https://doi.org/10.1073/pnas.2208717119Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://hal.science/hal-03879209Direct OA link when available
- Concepts
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Neutron diffraction, Intermolecular force, Ice Ih, Neutron scattering, Reciprocal lattice, Crystallography, Hydrogen bond, Crystal structure, Chemistry, Ice crystals, Molecular dynamics, Chemical physics, Diffraction, Neutron, Materials science, Molecule, Physics, Computational chemistry, Optics, Nuclear physics, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
10Total citation count in OpenAlex
- Citations by year (recent)
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2025: 4, 2024: 3, 2023: 3Per-year citation counts (last 5 years)
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39Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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