Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN<sub>6</sub>, X = Ca, Sr and Ba): a first-principles study

Liu, Zhipeng; Wei, Shuli; Guo, Yanhui; Sun, Hui; Sun, Hao; Chang, Qiang; Sun, Yuping

doi:10.1039/d1ra01631h

RSC Adv.

2021

DOI: 10.1039/d1ra01631h

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Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN₆, X = Ca, Sr and Ba): a first-principles study

Zhipeng Liu

Shuli Wei

Yanhui Guo

et al.

Abstract: The Fddd-SrN6 structure can transform into P1̄-SrN6, and polymerized to infinite nitrogen chain structures at P = 22 GPa. For BaN6, the Fmmm-BaN6 structure can transform into C2/m-BaN6, and polymerized to N6 ring network structure at P = 110 GPa.

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Higher metal nitrides: current state and prospects

Mikhailov

2024

RUSS CHEM REV

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The review integrates and systematizes data published in the last 15 years on the physicochemical characteristics of specific chemical compounds formed by metal elements with nitrogen atoms containing three or more nitrogen atoms per metal atom. Most often, the total number of nitrogen atoms exceeds their greatest number allowed by the formal higher oxidation state of the metal atom present in the compound. The conceptual possibility of practical application of these compounds now and in the future is also discussed. <br> The bibliography includes 230 references.

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Higher metal nitrides: current state and prospects

Mikhailov

2024

RUSS CHEM REV

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Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN₆, X = Ca, Sr and Ba): a first-principles study

Abstract: The Fddd-SrN6 structure can transform into P1̄-SrN6, and polymerized to infinite nitrogen chain structures at P = 22 GPa. For BaN6, the Fmmm-BaN6 structure can transform into C2/m-BaN6, and polymerized to N6 ring network structure at P = 110 GPa.

Cited by 1 publication

References 59 publications

Higher metal nitrides: current state and prospects

Higher metal nitrides: current state and prospects

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Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN6, X = Ca, Sr and Ba): a first-principles study

Abstract: The Fddd-SrN6 structure can transform into P1̄-SrN6, and polymerized to infinite nitrogen chain structures at P = 22 GPa. For BaN6, the Fmmm-BaN6 structure can transform into C2/m-BaN6, and polymerized to N6 ring network structure at P = 110 GPa.

Cited by 1 publication

References 59 publications

Higher metal nitrides: current state and prospects

Higher metal nitrides: current state and prospects

Contact Info

Product

Resources

About

Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN₆, X = Ca, Sr and Ba): a first-principles study