Stabilization of hexazine rings in potassium polynitride at high pressure

Wang, Yu; Bykov, Maxim; Чепкасов, И. В.; Samtsevich, Artem I.; Bykova, Elena; Zhang, Xiao; Jiang, Shuqing; Greenberg, Eran; Chariton, Stella; Prakapenka, Vitali B.; Oganov, Artem R.; Goncharov, Alexander F.

doi:10.1038/s41557-022-00925-0

Cited by 41 publications

(40 citation statements)

References 98 publications

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“…Recently, uncommon compounds such as Na 3 (N 2 ) 4 , , K 3 (N 2 ) 4 , Ca 3 (N 2 ) 4 , Sr 3 (N 2 ) 4 , and Ba(N 2 ) 3 containing [N 2 ] x − units with noninteger formal charges ( x ) were reported. The discovery of these phases not only indicates the possibility of a more complex organization of N 2 units but also gives impetus to a paradigm shift in consideration of the electron distribution in structures .…”

Section: Introductionmentioning

confidence: 99%

“…Despite a significant number of studies on binary metal–nitrogen compounds of alkali, alkaline earth, and transition metal elements under high pressure, − ,− dinitrides of rare-earth elements (with the exception of LaN 2 ) , have not been investigated yet. That would be of interest, as even known rare-earth nitrides possess a wealth of interesting electronic and magnetic properties at ambient conditions and, therefore, may have potential applications in electronics, spintronics, and magnetic refrigeration .…”

Section: Introductionmentioning

confidence: 99%

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High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

et al. 2021

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Yttrium nitride, Y5N14, was synthesized by direct reaction between yttrium and nitrogen at ∼50 GPa and ∼2000 K in a laser-heated diamond anvil cell. High-pressure single-crystal X-ray diffraction revealed that the crystal structure of Y5N14 (space group P4/mbm) contains three distinct types of nitrogen dimers. Crystal chemical analysis and ab initio calculations demonstrated that the dimers [N2] x− are crystallographically and chemically nonequivalent and possess distinct noninteger formal charges (x) that make Y5N14 unique among known compounds. Theoretical computations showed that Y5N14 has an anion-driven metallicity, with the filled part of its conduction band formed by nitrogen p-states. The compressibility of Y5N14, determined on decompression down to ∼10 GPa, was found to be uncommonly high for dinitrides containing +3 cations (the bulk modulus K 0 = 137(6) GPa).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

et al. 2021

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“…Whereas a significant number of studies on binary metal‐nitrogen compounds of alkali, alkaline earth, and transition metal elements under high pressure have been conducted, [1–7, 9–29] the high‐pressure chemistry and physical properties of rare earth metal nitrides are almost unknown. Until recently, in the yttrium‐nitrogen system, only one binary Y−N compound was known: cubic yttrium nitride YN with the rock salt structure [39] .…”

Section: Figurementioning

confidence: 99%

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

et al. 2022

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Two novel yttrium nitrides, YN 6 and Y 2 N 11 , were synthesized by direct reaction between yttrium and nitrogen at 100 GPa and 3000 K in a laser-heated diamond anvil cell. High-pressure synchrotron singlecrystal X-ray diffraction revealed that the crystal structures of YN 6 and Y 2 N 11 feature a unique organization of nitrogen atoms-a previously unknown anionic N 18 macrocycle and a polynitrogen double helix, respectively. Density functional theory calculations, confirming the dynamical stability of the YN 6 and Y 2 N 11 compounds, show an anion-driven metallicity, explaining the unusual bond orders in the polynitrogen units. As the charge state of the polynitrogen double helix in Y 2 N 11 is different from that previously found in Hf 2 N 11 and because N 18 macrocycles have never been predicted or observed, their discovery significantly extends the chemistry of polynitrides.

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“…However, over the past 20 years, it has been shown that at high pressure nitrogen's chemistry significantly changes. For example, charged nitrogen N 2 x − dimers, [1–16] tetranitrogen N 4 4− units, [17] pentazolate N 5 − rings, [18–20] hexazine N 6 rings, [21–23] and different polynitrogen chains [17, 24–29] have been synthesized, and an even greater variety of nitrogen species is expected to form under high‐pressure conditions according to theoretical calculations [30–37] . Such a diversity of nitrogen species can suggest that the scale of nitrogen chemistry under high pressure may be close to the scale of the rich carbon chemistry at ambient pressure.…”

Section: Figurementioning

confidence: 99%

Section: Figurementioning

confidence: 99%

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

et al. 2022

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Two novel yttrium nitrides, YN6 and Y2N11, were synthesized by direct reaction between yttrium and nitrogen at 100 GPa and 3000 K in a laser‐heated diamond anvil cell. High‐pressure synchrotron single‐crystal X‐ray diffraction revealed that the crystal structures of YN6 and Y2N11 feature a unique organization of nitrogen atoms—a previously unknown anionic N18 macrocycle and a polynitrogen double helix, respectively. Density functional theory calculations, confirming the dynamical stability of the YN6 and Y2N11 compounds, show an anion‐driven metallicity, explaining the unusual bond orders in the polynitrogen units. As the charge state of the polynitrogen double helix in Y2N11 is different from that previously found in Hf2N11 and because N18 macrocycles have never been predicted or observed, their discovery significantly extends the chemistry of polynitrides.

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Stabilization of hexazine rings in potassium polynitride at high pressure

Cited by 41 publications

References 98 publications

High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

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Stabilization of hexazine rings in potassium polynitride at high pressure

Cited by 41 publications

References 98 publications

High-Pressure Yttrium Nitride, Y5N14, Featuring Three Distinct Types of Nitrogen Dimers

High-Pressure Yttrium Nitride, Y5N14, Featuring Three Distinct Types of Nitrogen Dimers

Anionic N18 Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN6 and Y2N11 at 100 GPa

Anionic N18 Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN6 and Y2N11 at 100 GPa

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High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa