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Interstitial dinitrogen makes PtN2 an insulating hard solid

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Original languageEnglish
Article number153102
Pages (from-to)-
Number of pages4
JournalPhysical Review B: Condensed Matter and Materials Physics
Issue number15
Publication statusPublished - Apr 2006


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 compound. 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 N-2 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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