Synthesis, crystal structure, and bonding analysis of the hypoelectronic cubic phase Ca5Pd6Ge6

Inorganic Chemistry
Isa DoverbrattSven Lidin

Abstract

The title compound, Ca5Pd6Ge6, was obtained during a systematic investigation of the Ca-Pd-Ge ternary phase diagram. The crystal structure was determined and refined from single-crystal X-ray diffraction data. It crystallizes in a new structure variant of the Y4PdGa12-type structure (Im3̅m, a = 8.7764(4) Å) that features an arrangement of vertex-sharing body-centered cubes of calcium, Ca@Ca8, with a hierarchical bcc network, interpenetrating a second (Pd6Ge6) network consisting of Ge2 dumbbells surrounded by Pd in a strongly flattened octahedron with Pd(μ(2)-η(2),η(4)-Ge2)-like motifs. These octahedra are condensed through the Pd to form a 3D open fcc network. Theoretical band structure calculations suggested that the compound is hypoelectronic with predominantly multicenter-type interatomic interactions involving all three elements and essentially a Hume-Rothery-like regime of electronic stabilization. The similar electronegativity between germanium and palladium atoms has a decisive impact on the bonding picture of the system.

References

Aug 15, 1989·Physical Review. B, Condensed Matter·M Methfessel, A T Paxton
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 7, 2006·Angewandte Chemie·Myung-Hwan WhangboJürgen Köhler
May 22, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Susan M KauzlarichG Jeffrey Snyder

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Citations

Nov 4, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Siméon Ponou, Sven Lidin

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