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Interstitial dinitrogen makes PtN2 an insulating hard solid

Abstract : Recent synthesis of platinum nitride has provoked considerable interest on account of the compound's anomalously high bulk modulus, which is more than 30% higher than that of the parent metal. Numerous theoretical studies have since offered contradicting hypotheses on the structure and properties of this com- pound. Here we show, based on first-principles calculations, that the recently synthesized phase of platinum nitride has the pyrite structure. In the PtN2 pyrite structure single-bonded N2 units occupy the octahedral interstitial sites of the Pt close-packed lattice, giving rise to strong, directional Pt-N bonds and to an insulating character. Excellent agreement with x-ray, Raman, and compressibility measurements is obtained.
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Submitted on : Thursday, September 29, 2022 - 11:15:20 AM
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Andrea F. Young, Javier A. Montoya, Chrystèle Sanloup, Michele Lazzeri, Eugene Gregoryanz, et al.. Interstitial dinitrogen makes PtN2 an insulating hard solid. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73, pp.153102. ⟨10.1103/PhysRevB.73.153102⟩. ⟨hal-00130141⟩



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