Raman and NMR spectroscopic and theoretical investigations of the cubic laves-phases REAl2 (RE = Sc, Y, La, Yb, Lu)

Elias C. J. Gießelmann; Stefan Engel; Weronika Kostusiak; Yuemei Zhang; Petra Herbeck-Engel; Guido Kickelbick; Oliver Janka

doi:10.1039/D3DT00141E

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Raman and NMR spectroscopic and theoretical investigations of the cubic laves-phases REAl₂ (RE = Sc, Y, La, Yb, Lu)†

Elias C. J. Gießelmann,

^a Stefan Engel,

^a Weronika Kostusiak,^bc Yuemei Zhang,

^b Petra Herbeck-Engel,^d Guido Kickelbick

^a and Oliver Janka

*^a

Author affiliations

* Corresponding authors

^a Inorganic Solid-State Chemistry, Saarland University, Campus C4.1, 66123 Saarbrücken, Germany
E-mail: oliver.janka@uni-saarland.de

^b Department of Chemistry and Physics, Warren Wilson College, Swannanoa, NC, USA

^c Department of Chemistry, University of Wroclaw, F. Joliot-Curie 14, 50-383 Wroclaw, Poland

^d INM Leibniz Institute for New Materials, Campus D2.2, 66123 Saarbrücken, Germany

Abstract

The cubic Laves-phase aluminides REAl₂ with RE = Sc, Y, La, Yb and Lu were prepared from the elements by arc-melting or using refractory metal ampoules and induction heating. They all crystallize in the cubic crystal system with space group Fd [3 with combining macron] m and adopt the MgCu₂ type structure. The title compounds were characterized by powder X-ray diffraction and spectroscopically investigated using Raman and ²⁷Al and in the case of ScAl₂ by ⁴⁵Sc solid-state MAS NMR. In both, the Raman and NMR spectra, the aluminides exhibit only one signal due to the crystal structure. DFT calculations were used to calculate Bader charges illustrating the charge transfer in these compounds along with NMR parameters and densities of states. Finally, the bonding situation was assessed by means of ELF calculations rendering these compounds aluminides with positively charged RE^δ+ cations embedded in an [Al₂]^δ− polyanion.

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Article information

DOI: https://doi.org/10.1039/D3DT00141E
Article type: Paper
Submitted: 16 Jan 2023
Accepted: 09 Feb 2023
First published: 13 Feb 2023
This article is Open Access

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Dalton Trans., 2023,52, 3391-3402

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Raman and NMR spectroscopic and theoretical investigations of the cubic laves-phases REAl₂ (RE = Sc, Y, La, Yb, Lu)

E. C. J. Gießelmann, S. Engel, W. Kostusiak, Y. Zhang, P. Herbeck-Engel, G. Kickelbick and O. Janka, Dalton Trans., 2023, 52, 3391 DOI: 10.1039/D3DT00141E

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