Inducing Complexity in Intermetallics through Electron-Hole Matching: The Structure of Fe14 Pd17 Al69

Angewandte Chemie
Gordon G C PetersonDaniel C Fredrickson

Abstract

We illustrate how the crystal structure of Fe14 Pd17 Al69 provides an example of an electron-hole matching approach to inducing frustration in intermetallic systems. Its structure contains a framework based on IrAl2.75 , a binary compound that closely adheres to the 18-n rule. Upon substituting the Ir with a mixture of Fe and Pd, a competition arises between maintaining the overall ideal electron concentration and accommodating the different structural preferences of the two elements. A 2×2×2 supercell results, with Pd- and Fe-rich regions emerging. Just as in the original IrAl2.75 phase, the electronic structure of Fe14 Pd17 Al69 exhibits a pseudogap at the Fermi energy arising from an 18-n bonding scheme. The electron-hole matching approach's ability to combine structural complexity with electronic pseudogaps offers an avenue to new phonon glass-electron crystal materials.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Feb 9, 2007·Angewandte Chemie·Daniel C FredricksonRoald Hoffmann
Jan 26, 2008·Nature Materials·G Jeffrey Snyder, Eric S Toberer
May 23, 2009·Acta Crystallographica. Section B, Structural Science·Matthias ConradWalter Steurer
Oct 24, 2013·Journal of the American Chemical Society·Amelia B HadlerDaniel C Fredrickson
Aug 12, 2014·Journal of Chemical Theory and Computation·Veronica M BernsDaniel C Fredrickson
Dec 8, 2015·Journal of the American Chemical Society·Rie T FredricksonDaniel C Fredrickson

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Citations

Aug 19, 2020·Inorganic Chemistry·Vincent J YannelloDaniel C Fredrickson

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