Size Matters: New Zintl Phase Hydrides of REGa (RE = Y, La, Tm) and RESi (RE = Y, Er, Tm) with Large and Small Cations
In: Crystals, Jg. 9 (2019-11-01), Heft 11, S. 600
Online
academicJournal
Zugriff:
Many Zintl phases exhibiting a CrB type structure form hydrides. Systematic studies of AeTtHx (Ae = Ca, Sr, Ba; Tt = Si, Ge, Sn), LnTtHx (Ln = La, Nd; Tt = Si, Ge, Sn), and LnGaHx (Ln = Nd, Gd) showed the vast structural diversity of these systems. Hydrogenation reactions on REGa (RE = Y, La, Tm) and RESi (RE = Y, Er, Tm) were performed in steel autoclaves under hydrogen pressure up to 5 MPa and temperatures up to 773 K. The products were analyzed by X-ray and neutron powder diffraction. RESi (RE = Y, Er, Tm) form hydrides in the C-LaGeD type. LaGaD1.66 is isostructural to NdGaD1.66 and shows similar electronic features. Ga-D distances (1.987(13) Å and 2.396(9) Å) are considerably longer than in polyanionic hydrides and not indicative of covalent bonding. In TmGaD0.93(2) with a distorted CrB type structure deuterium atoms exclusively occupy tetrahedral voids. Theoretical calculations on density functional theory (DFT) level confirm experimental results and suggest metallic properties for the hydrides.
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Size Matters: New Zintl Phase Hydrides of REGa (RE = Y, La, Tm) and RESi (RE = Y, Er, Tm) with Large and Small Cations
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Autor/in / Beteiligte Person: | Werwein, Anton ; Hansen, Thomas C. ; Kohlmann, Holger |
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Zeitschrift: | Crystals, Jg. 9 (2019-11-01), Heft 11, S. 600 |
Veröffentlichung: | MDPI AG, 2019 |
Medientyp: | academicJournal |
ISSN: | 2073-4352 (print) |
DOI: | 10.3390/cryst9110600 |
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