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doi:10.22028/D291-43367
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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