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Titel: Theoretical and 27Al NMR Spectroscopic Investigations of Binary Intermetallic Alkaline-Earth Aluminides
VerfasserIn: Engel, Stefan
Gießelmann, Elias C. J.
Schank, Lukas E.
Heymann, Gunter
Brix, Kristina
Kautenburger, Ralf
Beck, Horst Philipp
Janka, Oliver
Sprache: Englisch
Titel: Inorganic Chemistry
Bandnummer: 62
Heft: 10
Seiten: 4260-4271
Verlag/Plattform: ACS
Erscheinungsjahr: 2023
Freie Schlagwörter: Aluminum
Crystal Structure
Diffraction
Elements
Intermetallics
DDC-Sachgruppe: 500 Naturwissenschaften
Dokumenttyp: Journalartikel / Zeitschriftenartikel
Abstract: The binary alkaline-earth aluminides AEAl2 (AE = Ca and Sr) and AEAl4 (AE = Ca−Ba) have been synthesized from the elements and investigated via powder Xray diffraction experiments. CaAl2 adopts the cubic MgCu2-type structure (Fd3̅m), while SrAl2 crystallizes in the orthorhombic KHg2-type (Imma). LT-CaAl4 crystallizes with the monoclinic CaGa4-type (C2/m), while HT-CaAl4, SrAl4, and BaAl4 adopt the tetragonal BaAl4-type structure (I4/mmm). The close structural relation of the two CaAl4 polymorphs was established using a group−subgroup relation in the Barnighausen ̈ formalism. In addition to the room-temperature and normal pressure phase of SrAl2, a high-pressure/high-temperature phase has been prepared using multianvil techniques, and its structural and spectroscopic parameters were determined. Elemental analysis by inductively coupled plasma mass spectrometry showed that no significant impurities with other elements besides the weighed ones are present and the chemical compositions match the synthesized ones. The title compounds have been furthermore investigated by 27Al solid-state magic angle spinning NMR experiments to validate the crystal structure and to gain information about the influence of the composition on the electron transfer and the NMR characteristics. This has also been investigated from a quantum chemical point of view using Bader charges, while the stabilities of the binary compounds in the three phase diagrams (Ca−Al, Sr−Al and Ba−Al) have been studied by calculations of formation energies per atom.
DOI der Erstveröffentlichung: 10.1021/acs.inorgchem.2c04391
URL der Erstveröffentlichung: https://pubs.acs.org/doi/10.1021/acs.inorgchem.2c04391
Link zu diesem Datensatz: urn:nbn:de:bsz:291--ds-433676
hdl:20.500.11880/38895
http://dx.doi.org/10.22028/D291-43367
ISSN: 1520-510X
0020-1669
Datum des Eintrags: 6-Nov-2024
Bezeichnung des in Beziehung stehenden Objekts: Supporting Information
In Beziehung stehendes Objekt: https://ndownloader.figstatic.com/files/39417271
Fakultät: NT - Naturwissenschaftlich- Technische Fakultät
Fachrichtung: NT - Chemie
Professur: NT - Prof. Dr. Guido Kickelbick
Sammlung:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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