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Chemical bonding in RFe6Ge4 (R = Li, Sc, Zr) and LuTi6Sn4 with rhombohedral LiFe6Ge4 type structure

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorFICKENSCHER, Thomas
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorGERKE, Birgit
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorNIEHAUS, Oliver
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorRODEWALD, Ute Ch.
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorAL ALAM, Adel F.
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorOUAINI, Naïm
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2015
dc.identifier.issn1293-2558
dc.description.abstractEnThe germanide ScFe6Ge4 was synthesized from the elements by arc-melting. Its crystal structure was refined from single crystal X-ray diffractometer data: LiFe6Ge4 type, R View the MathML source3¯m, a = 507.9(3), c = 2000.9(1) pm, wR2 = 0.0737, 242 F2 values, 16 variables. The structure has two main building units. The iron atoms form double-layers of Kagomé networks (248–297 pm Fe–Fe) which are separated by layers of edge-sharing Sc@Ge8 hexagonal bipyramids (265–293 pm Sc–Ge). Chemical bonding has been studied based on DFT calculations for the AFe6Ge4 (A = Li, Sc, Zr) series and isotypic LuTi6Sn4. Existence of MgFe6Ge4 is proposed on the basis of full geometry optimization. Major differences are observed between the electronic structures and the magnetic properties and bonding of LuTi6Sn4 on the one hand and the AFe6Ge4 family on the other hand whereby the iron Kagomé substructure develops magnetization in all AFe6Ge4 compounds, in contrast to LuTi6Sn4. The Ti–Ti Kagomé substructure is found with bonding character throughout the valence band whereas Fe–Fe interactions are both bonding and antibonding with characteristic spin-dependent bonding. Spin-polarized calculations hint for magnetic ordering in the iron containing representatives. This was proven experimentally for ScFe6Ge4. Temperature-dependent susceptibility measurements show a Curie temperature of TC = 491(3) K. 57Fe Mössbauer spectroscopic measurements at ambient temperature show a single resonance at an isomer shift of 0.22(1) mm s−1 with a magnetic hyperfine field of 19.1(1) T.
dc.language.isoen
dc.publisherElsevier
dc.subject.enStannides
dc.subject.enChemical bonding
dc.subject.enKagomé network
dc.subject.enGermanides
dc.title.enChemical bonding in RFe6Ge4 (R = Li, Sc, Zr) and LuTi6Sn4 with rhombohedral LiFe6Ge4 type structure
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2014.11.011
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page82-91
bordeaux.volume39
bordeaux.peerReviewedoui
hal.identifierhal-01110912
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01110912v1
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