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dc.creatorMilović, Miloš
dc.creatorVasić Anićijević, Dragana D.
dc.creatorJugović, Dragana
dc.creatorAnićijević, Vladan J.
dc.creatorVeselinović, Ljiljana
dc.creatorMitrić, Miodrag
dc.creatorUskoković, Dragan
dc.date.accessioned2018-12-07T14:04:36Z
dc.date.available2018-12-07T14:04:36Z
dc.date.issued2019
dc.identifier.issn1293-2558
dc.identifier.urihttp://www.sciencedirect.com/science/article/pii/S1293255818308331
dc.identifier.urihttp://dais.sanu.ac.rs/123456789/4552
dc.description.abstractLi2FeSiO4 material, which was prepared by a solid state method, crystallized as monoclinic P21/n polymorph. X-ray diffraction analysis with Rietveld structural refinement indicates specific occupation of Li2 crystallographic site by Fe2+ cation in the amount of 6 atom percents as a result of an antisite defect formation. The exclusive occupation of Li2 position, out of two crystallographic positions Li1 and Li2, by Fe2+ was discussed in relation to the differences that exist in the crystal environment of these positions and further investigated by DFT calculations. It was confirmed that Fe-Li2 substitution is energetically favorable compared to both Fe-Li1 substitution and the pristine crystal. In addition, changes of lattice geometry upon antisite defect formation were analyzed, and the obtained result is discussed in light of various factors (electronic, geometrical and enthropic) that contribute to the overall stability of the system.
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45004/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45015/RS//
dc.rightsrestrictedAccess
dc.sourceSolid State Sciences
dc.subjectantisite defect
dc.subjectDFT method
dc.subjectLiFeSiO
dc.subjectRietveld method
dc.titleOn the presence of antisite defect in monoclinic Li2FeSiO4 – A combined X-Ray diffraction and DFT study
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractAнићијевић, Владан Ј.; Миловић, Милош; Југовић, Драгана; Веселиновић, Љиљана; Митрић, Миодраг; Ускоковић, Драган; Васић Aнићијевић, Драгана Д.;
dc.citation.spage81
dc.citation.epage86
dc.citation.volume87
dc.identifier.wos000455998500011
dc.identifier.doi10.1016/j.solidstatesciences.2018.11.008
dc.identifier.scopus2-s2.0-8505930654
dc.description.otherPeer-reviewed manuscript: [http://dais.sanu.ac.rs/handle/123456789/4560]
dc.description.otherSupplementary information: [http://dais.sanu.ac.rs/123456789/5971]
dc.type.versionpublishedVersion


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