Author:
Werwein ,Hansen ,Kohlmann
Abstract
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.
Funder
Deutsche Forschungsgemeinschaft
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering
Cited by
1 articles.
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