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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:84612 |
| Date | 06 April 2023 |
| Creators | Werwein, Anton, Hansen, Thomas C., Kohlmann, Holger |
| Publisher | MDPI |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 2073-4352, 600 |
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