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Depositordc.contributorHermann, A
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Funderdc.contributor.otherSTFC - Science and Technology Facilities Councilen_UK
Spatial Coveragedc.coverage.spatialUKen
Spatial Coveragedc.coverage.spatialUNITED KINGDOMen
Data Creatordc.creatorHermann, Andreas
Date Accessioneddc.date.accessioned2015-12-21T11:21:33Z
Date Availabledc.date.available2015-12-21T11:21:33Z
Citationdc.identifier.citationUniversity of Edinburgh. School of Physics and Astronomy. Institute of Condensed Matter and Complex Systems.. (2015). Pressure-induced localisation of the hydrogen-bond network in KOH-VI, [dataset]. https://doi.org/10.7488/ds/392.en
Persistent Identifierdc.identifier.urihttp://hdl.handle.net/10283/966
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/392
Dataset Description (abstract)dc.description.abstractUsing a combination of ab initio crystal structure prediction and neutron diffraction techniques, we have solved the full structure of KOH-VI at 7 GPa. Rather than being orthorhombic and proton-ordered as had previously be proposed we find that this high-pressure phase of potassium hydroxide is tetragonal (space group I4/mmm) and proton disordered. It has an unusual hydrogen bond topology, where the hydroxyl groups form isolated hydrogen-bonded square planar (OH)4 units. This structure is stable above 6.5 GPa and, despite being macroscopically proton-disordered, local ice rules enforce microscopic order of the hydrogen bonds. We suggest the use of this novel type of structure to study concerted proton tunneling in the solid state, while the topology of the hydrogen bond network could conceivably be exploited in data storage applications based solely on the manipulations of hydrogen bonds. The unusual localisation of the hydrogen bond network under applied pressure is found to be favored by a more compact packing of the constituents in a distorted cesium chloride lattice.en_UK
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics and Astronomy. Institute of Condensed Matter and Complex Systems.en_UK
Relation (Is Referenced By)dc.relation.isreferencedbyhttps://doi.org/10.1063/1.4938260en_UK
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subject Classificationdc.subject.classificationPhysical Sciences::Chemical Physicsen_UK
Titledc.titlePressure-induced localisation of the hydrogen-bond network in KOH-VIen_UK
Typedc.typedataseten_UK

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