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dc.contributor.authorCuesta-Garcia, Ana Maria
dc.contributor.authorGomez-de-la-Torre, Maria de los Angeles 
dc.contributor.authorLosilla, Enrique R.
dc.contributor.authorPeterson, Vanessa K.
dc.contributor.authorRejmak, Pawel
dc.contributor.authorAyuela, Andres
dc.contributor.authorFrontera, Carlos
dc.contributor.authorGarcía-Aranda, Miguel Ángel 
dc.date.accessioned2017-06-28T07:16:13Z
dc.date.available2017-06-28T07:16:13Z
dc.date.created2013
dc.date.issued2013
dc.identifier.citationChem. Mater. 2013, 25, 1680−1687es_ES
dc.identifier.issn0897-4756
dc.identifier.urihttp://hdl.handle.net/10630/14020
dc.description.abstractABSTRACT: Yeelimite, Ca4[Al6O12]SO4, is outstanding as an aluminate sodalite, being the framework of these type of materials flexible and dependent on ion sizes and anion ordering/disordering. On the other hand, yeelimite is also important from an applied perspective as it is the most important phase in calcium sulfoaluminate cements. However, its crystal structure is not well studied. Here, we characterize the room temperature crystal structure of stoichiometric yeelimite through joint Rietveld refinement using neutron and Xray powder diffraction data coupled with chemical soft-constraints. Our structural study shows that yeelimite has a lower symmetry than that of the previously reported tetragonal system, which we establish to likely be the acentric orthorhombic space group Pcc2, with a √2a × √2a × a superstructure based on the cubic sodalite structure. Final unit cell values were a = 13.0356(7) Å, b = 13.0350(7) Å, and c = 9.1677(2) Å. We determine several structures using density functional theory calculations, with the lowest energy structure being Pcc2 in agreement with our experimental result. Yeelimite undergoes a reversible phase transition to a higher-symmetry phase which has been characterized to occur at 470 °C by thermodiffractometry. The higher-symmetry phase is likely cubic or pseudocubic possessing an incommensurate superstructure, as suggested by our theoretical calculations which show a phase transition from an orthorhombic to a tetragonal structure. Our theoretical study also predicts a pressure-induced phase transition to a cubic structure of space group I43m. Finally, we show that our reported crystal structure of yeelimite enables better mineralogical phase analysis of commercial calcium sulfoaluminate cements, as shown by RF values for this phase, 6.9% and 4.8% for the previously published orthorhombic structure and for the one reported in this study, respectively.es_ES
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional. Andalucía Tech.es_ES
dc.language.isoenges_ES
dc.publisherACS publicationses_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectCementoes_ES
dc.subject.otherRietveld refinementes_ES
dc.subject.otherDFT calculationses_ES
dc.subject.otherPhase transitionses_ES
dc.subject.otherSulfoaluminate cementses_ES
dc.subject.otherSodalitees_ES
dc.titleStructure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimitees_ES
dc.typeinfo:eu-repo/semantics/preprintes_ES
dc.centroFacultad de Cienciases_ES
dc.cclicenseby-nc-ndes_ES


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