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dc.contributor.authorYe, Jin
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorCéolin, René
dc.contributor.authorQureshi, Navid
dc.contributor.authorNegrier, Philippe
dc.contributor.authorRietveld, Ivo B.
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2020-01-22T09:42:56Z
dc.date.available2020-01-22T09:42:56Z
dc.date.issued2019-01-01
dc.identifier.citationYe, J. [et al.]. Ordered and disordered solvates of C 60 and CBrCl 2 H. "Crystengcomm", 1 Gener 2019, vol. 21, p. 1180-1185.
dc.identifier.issn1466-8033
dc.identifier.urihttp://hdl.handle.net/2117/175410
dc.description.abstractThe formation of co-crystals is often unexpected; however, the Buckminster fullerene, for which many solvates are known,is an excellent system to study this tendency. In the present paper, C60 and CBrCl2H co-crystals have been studied. Hexagonal P6/mmmC60·2CBrCl2H co-crystals transform at 373 K to monoclinic C2/c C60·CBrCl2H co-crystals. While orientational disorder typical for C60 is found in the hexagonal co-crystals (as found in many C60 halomethane solvates), in the monoclinic co-crystals, C60 appears to be orientationally ordered. As for the solvent CBrCl2H, two types of occupational disorder involving the distribution of the halogen atoms can be observed, comparable to the behaviour in the two polymorphs of pure CBrCl2H. Within the monoclinic solvate, two sites are equally occupied by Br and Cl atoms (1/2:1/2), while one site is fully occupied by a Cl atom which leads to an average Cs symmetry for the solvent molecule. Whereas within the hexagonal co-crystals, each halogen position is occupied by 1/3:2/3 of Br or Cl atoms, respectively, leading to an average C3v molecular symmetry. The anisotropy of the intermolecular interactions coincides with the symmetry of the solvate structures and can be generalized for the C60·halomethane co-crystals.
dc.format.extent6 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física::Física de l'estat sòlid::Cristalls
dc.subject.lcshCrystals
dc.titleOrdered and disordered solvates of C 60 and CBrCl 2 H
dc.typeArticle
dc.subject.lemacCristalls
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1039/c8ce02150c
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2019/ce/c8ce02150c/#!divAbstract
dc.rights.accessOpen Access
local.identifier.drac23935332
dc.description.versionPostprint (author's final draft)
local.citation.authorYe, J.; Del Barrio, M.; Céolin, R.; Qureshi, N.; Negrier, P.; Rietveld, I.; Tamarit, J. Ll.
local.citation.publicationNameCrystengcomm
local.citation.volume21
local.citation.startingPage1180
local.citation.endingPage1185


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