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Modern quantum chemistry has developed tools for bonding analysis in real space. The picture shows a crystal structure segment of the clathrate Sr8Si46 combined with the distribution of pELI‐D, a function showing the orbital decomposition of the electron‐localizability indicator calculated within an energy window. The red isosurfaces visualize multi‐atomic covalent Sr−Si in‐cage bonding within large...
The clathrate I superconductor Sr8Si46 is obtained under high‐pressure high‐temperature conditions, at 5 GPa and temperatures in the range of 1273 to 1373 K. At ambient pressure, the compound decomposes upon heating at T=796(5) K into Si and SrSi2. The crystal structure of the clathrate is isotypic to that of Na8Si46. Chemical bonding analysis reveals conventional covalent bonding within the silicon...
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