Artykuł w czasopiśmie
Brak miniatury
Licencja
CC-BYCC-BY - Uznanie autorstwa
 

Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement

Uproszczony widok
cris.lastimport.scopus2024-02-12T20:22:27Z
dc.abstract.enWater is an essential chemical compound for living organisms, and twenty of its different crystal solid forms (ices) are known. Still, there are many fundamental problems with these structures such as establishing the correct positions and thermal motions of hydrogen atoms. The list of ice structures is not yet complete as DFT calculations have suggested the existence of additional and - to date - unknown phases. In many ice structures, neither neutron diffraction nor DFT calculations nor X-ray diffraction methods can easily solve the problem of hydrogen atom disorder or accurately determine their anisotropic displacement parameters (ADPs). Here, accurate crystal structures of H2O, D2O and mixed (50%H2O/50%D2O) ice VI obtained by Hirshfeld atom refinement (HAR) of high-pressure single-crystal synchrotron and laboratory X-ray diffraction data are presented. It was possible to obtain O - H/D bond lengths and ADPs for disordered hydrogen atoms which are in good agreement with the corresponding single-crystal neutron diffraction data. These results show that HAR combined with X-ray diffraction can compete with neutron diffraction in detailed studies of polymorphic forms of ice and crystals of other hydrogen-rich compounds. As neutron diffraction is relatively expensive, requires larger crystals which can be difficult to obtain and access to neutron facilities is restricted, cheaper and more accessible X-ray measurements combined with HAR can facilitate the verification of the existing ice polymorphs and the quest for new ones.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorGajda, Roman
dc.contributor.authorDera, Przemyslaw
dc.contributor.authorPrakapenka, Vitali B.
dc.contributor.authorTkachev, Sergey
dc.contributor.authorLavina, Barbara
dc.contributor.authorChodkiewicz, Michal L.
dc.date.accessioned2024-01-24T15:37:37Z
dc.date.available2024-01-24T15:37:37Z
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financeŚrodki finansowe przyznane na realizację projektu w zakresie badań naukowych lub prac rozwojowych
dc.description.number5
dc.description.versionFINAL_PUBLISHED
dc.description.volume9
dc.identifier.doi10.1107/S2052252522006662
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/100183
dc.identifier.weblinkhttp://journals.iucr.org/m/issues/2022/05/00/lt5051/lt5051.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofIUCrJ
dc.relation.pages573-579
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.endeuterated ice
dc.subject.enHirshfeld atom refinement
dc.subject.enquantum crystallography
dc.titleAccurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
dc.typeJournalArticle
dspace.entity.typePublication