Pressure effects on the crystal structure of the cubic metallofullerene salt [Li@C60][PF6] to 12 GPa

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dc.authorid0000-0002-5039-9764
dc.authorid0000-0003-4524-3084
dc.authorid0000-0003-3439-0716
dc.authorid0000-0002-7393-343X
dc.authorid0000-0003-4780-9520
dc.contributor.authorColman, Ross H.
dc.contributor.authorOkur, H. Esma
dc.contributor.authorGarbarino, Gaston
dc.contributor.authorOhishi, Yasuo
dc.contributor.authorAoyagi, Shinobu
dc.contributor.authorShinohara, Hisanori
dc.contributor.authorPrassides, Kosmas
dc.date.accessioned2026-02-12T21:04:56Z
dc.date.available2026-02-12T21:04:56Z
dc.date.issued2022
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractThe pressure-dependent structural properties of the metallofullerene salt, Li+@C-60][PF6](-), which has been shown before to adopt a primitive cubic structure at ambient conditions, have been studied by synchrotron X-ray powder diffraction at ambient temperature and at 7 K up to similar to 12 GPa. We find no evidence for a phase transition across the accessed pressure range at either temperature with the structure always remaining strictly primitive cubic (space group Pa (3) over bar). The extracted bulk moduli, K-0 of 17.51(13) GPa and 16.6(2) GPa at 7 K and ambient temperature, respectively are comparable to those of other cubic close-packed fullerene solids implying little influence of the interaction between the endohedral Li+ and the interstitial [PF6](-) unit. Rietveld analysis of the diffraction data shows that the adopted primitive cubic structure incorporates orientationally ordered [Li+@C-60] units - they are rotated anticlockwise by similar to 101 degrees about the three-fold [111] rotation axis. This finding together with the lack of observation of a monomer -> polymer phase transition upon pressurization contrast sharply with the structural behaviour of isostructural pristine C-60 and its intercalated salts, (deely quenched) CsC60 and Na2CsC60, which both incorporate orientationally disordered C60 units and have a tendency to easily polymerize via intermolecular C-C bond formation. Such differences can be understood in terms of the expanded nature of the salt and the steric interactions introduced by the large [PF6](-) unit residing in the octahedral interstices.
dc.description.sponsorshipJSPS KAKENHI [JP18H04303, JP18K18724, JP19H04590, JP21H01907]; Izumi Science and Technology Foundation; Masuya Kinen Kenkyu Shinko Foundation; Czech Science Foundation [19-21575Y]; Czech Ministry of Education, Youth and Sports [MATFUN-CZ.02.1.01/0.0/0.0/15_003/0000487]; Murata Science Foundation
dc.description.sponsorshipWe thank the ESRF and SPring-8 for access to synchrotron X-ray facilities. This work was financially supported by Grants-in-Aid for Scientific Research (JSPS KAKENHI Grant Numbers JP18H04303, JP18K18724, JP19H04590, and JP21H01907), the Murata Science Foundation, the Izumi Science and Technology Foundation, and the Masuya Kinen Kenkyu Shinko Foundation. We also acknowledge funding by the Czech Science Foundation under Grant No. 19-21575Y, and the Czech Ministry of Education, Youth and Sports through Project MATFUN-CZ.02.1.01/0.0/0.0/15_003/0000487. The experiments at the SPring-8 beamline BL10XU were performed under SPring-8 Proposal No. 2012B1420.
dc.identifier.doi10.1016/j.mtcomm.2022.103275
dc.identifier.issn2352-4928
dc.identifier.scopus2-s2.0-85124474843
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.mtcomm.2022.103275
dc.identifier.urihttps://hdl.handle.net/20.500.12885/6730
dc.identifier.volume31
dc.identifier.wosWOS:000761182100003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofMaterials Today Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260212
dc.subjectFullerenes
dc.subjectHigh-pressure
dc.subjectCrystal structure
dc.subjectX-ray diffraction
dc.titlePressure effects on the crystal structure of the cubic metallofullerene salt [Li@C60][PF6] to 12 GPa
dc.typeArticle

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