Interstitial dinitrogen makes PtN2 an insulating hard solid

A F  Young; J A  Montoya; C  Sanloup; M  Lazzeri; E  Gregoryanz; S  Scandolo

doi:10.1103/PhysRevB.73.153102

Interstitial dinitrogen makes PtN2 an insulating hard solid

A F Young, J A Montoya, C Sanloup, M Lazzeri, E Gregoryanz, S Scandolo

School of Physics and Astronomy

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Abstract / Description of output

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.

Original language	English
Article number	153102
Pages (from-to)	-
Number of pages	4
Journal	Physical review B
Volume	73
Issue number	15
DOIs	https://doi.org/10.1103/PhysRevB.73.153102
Publication status	Published - Apr 2006

Keywords / Materials (for Non-textual outputs)

NOBLE-METAL NITRIDE
HIGH-PRESSURE
NITROGEN

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10.1103/PhysRevB.73.153102

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title = "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 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.",

keywords = "NOBLE-METAL NITRIDE, HIGH-PRESSURE, NITROGEN",

author = "Young, {A F} and Montoya, {J A} and C Sanloup and M Lazzeri and E Gregoryanz and S Scandolo",

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T1 - Interstitial dinitrogen makes PtN2 an insulating hard solid

AU - Young, A F

AU - Montoya, J A

AU - Sanloup, C

AU - Lazzeri, M

AU - Gregoryanz, E

AU - Scandolo, S

PY - 2006/4

Y1 - 2006/4

N2 - 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.

AB - 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.

KW - NOBLE-METAL NITRIDE

KW - HIGH-PRESSURE

KW - NITROGEN

U2 - 10.1103/PhysRevB.73.153102

DO - 10.1103/PhysRevB.73.153102

M3 - Article

SN - 1098-0121

VL - 73

SP - -

JO - Physical review B

JF - Physical review B

IS - 15

M1 - 153102

ER -

Interstitial dinitrogen makes PtN2 an insulating hard solid

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Keywords / Materials (for Non-textual outputs)

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