Open Access

Scientific Reports, volume 5, issue 1, publication number 16902

Exotic stable cesium polynitrides at high pressure

Peng Feng ^{1, 2}

Yunxia Han ¹

Hanyu Liu ³

Yansun Yao ^{4, 5}

Hide authors affiliations Show authors affiliations: 5 affiliations

College of Physics and Electronic Information, Luoyang Normal University, Luoyang, China |

Beijing Computational Science Research Center, Beijing, China |

Geophysical Laboratory, Carnegie Institution of Washington, NW, Washington, USA |

⁴

Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada |

⁵

Canadian Light Source, Saskatoon, Canada |

Publication type: Journal Article

Publication date: 2015-11-19

Springer Nature

Journal: Scientific Reports

Quartile SCImago

Quartile WOS

Impact factor: 4.6

ISSN: 20452322, 20452322

DOI: 10.1038/srep16902

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PubMed ID: 26581175

Multidisciplinary

Abstract

New polynitrides containing metastable forms of nitrogen are actively investigated as potential high-energy-density materials. Using a structure search method based on the CALYPSO methodology, we investigated the stable stoichiometries and structures of cesium polynitrides at high pressures. Along with the CsN3, we identified five new stoichiometric compounds (Cs3N, Cs2N, CsN, CsN2 and CsN5) with interesting structures that may be experimentally synthesizable at modest pressures (i.e., less than 50 GPa). Nitrogen species in the predicted structures have various structural forms ranging from single atom (N) to highly endothermic molecules (N2, N3, N4, N5, N6) and chains (N∞). Polymeric chains of nitrogen were found in the high-pressure C2/c phase of CsN2. This structure contains a substantially high content of single N-N bonds that exceeds the previously known nitrogen chains in pure forms and also exhibit metastability at ambient conditions. We also identified a very interesting CsN crystal that contains novel N44− anion. To our best knowledge, this is the first time a charged N4 species being reported. Results of the present study suggest that it is possible to obtain energetic polynitrogens in main-group nitrides under high pressure.

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Inorganic Chemistry	Inorganic Chemistry, 7, 11.67% Inorganic Chemistry 7 publications, 11.67%
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Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 4, 6.67% Journal of Physics Condensed Matter 4 publications, 6.67%
Scientific Reports	Scientific Reports, 3, 5% Scientific Reports 3 publications, 5%
Dalton Transactions	Dalton Transactions, 3, 5% Dalton Transactions 3 publications, 5%
Chemistry of Materials	Chemistry of Materials, 2, 3.33% Chemistry of Materials 2 publications, 3.33%
Journal of Nuclear Materials	Journal of Nuclear Materials, 2, 3.33% Journal of Nuclear Materials 2 publications, 3.33%
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Chinese Physics Letters	Chinese Physics Letters, 2, 3.33% Chinese Physics Letters 2 publications, 3.33%
Journal of Physical Chemistry A	Journal of Physical Chemistry A, 2, 3.33% Journal of Physical Chemistry A 2 publications, 3.33%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 2, 3.33% Journal of Physical Chemistry C 2 publications, 3.33%
RSC Advances	RSC Advances, 2, 3.33% RSC Advances 2 publications, 3.33%
Journal of the American Chemical Society	Journal of the American Chemical Society, 1, 1.67% Journal of the American Chemical Society 1 publication, 1.67%
AIP Advances	AIP Advances, 1, 1.67% AIP Advances 1 publication, 1.67%
Matter and Radiation at Extremes	Matter and Radiation at Extremes, 1, 1.67% Matter and Radiation at Extremes 1 publication, 1.67%
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Modern Physics Letters B	Modern Physics Letters B, 1, 1.67% Modern Physics Letters B 1 publication, 1.67%
Materials	Materials, 1, 1.67% Materials 1 publication, 1.67%
Nature Communications	Nature Communications, 1, 1.67% Nature Communications 1 publication, 1.67%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 1, 1.67% Journal of Physical Chemistry B 1 publication, 1.67%
Solid State Communications	Solid State Communications, 1, 1.67% Solid State Communications 1 publication, 1.67%
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Chemical Physics Letters	Chemical Physics Letters, 1, 1.67% Chemical Physics Letters 1 publication, 1.67%
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Advanced Theory and Simulations	Advanced Theory and Simulations, 1, 1.67% Advanced Theory and Simulations 1 publication, 1.67%
ACS Omega	ACS Omega, 1, 1.67% ACS Omega 1 publication, 1.67%
Chinese Physics B	Chinese Physics B, 1, 1.67% Chinese Physics B 1 publication, 1.67%
Challenges and Advances in Computational Chemistry and Physics	Challenges and Advances in Computational Chemistry and Physics, 1, 1.67% Challenges and Advances in Computational Chemistry and Physics 1 publication, 1.67%
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Citations by publishers

	2 4 6 8 10 12 14 16
American Chemical Society (ACS)	American Chemical Society (ACS), 16, 26.67% American Chemical Society (ACS) 16 publications, 26.67%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 10, 16.67% Royal Society of Chemistry (RSC) 10 publications, 16.67%
Elsevier	Elsevier, 8, 13.33% Elsevier 8 publications, 13.33%
IOP Publishing	IOP Publishing, 8, 13.33% IOP Publishing 8 publications, 13.33%
Springer Nature	Springer Nature, 5, 8.33% Springer Nature 5 publications, 8.33%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 4, 6.67% American Institute of Physics (AIP) 4 publications, 6.67%
American Physical Society (APS)	American Physical Society (APS), 2, 3.33% American Physical Society (APS) 2 publications, 3.33%
Wiley	Wiley, 2, 3.33% Wiley 2 publications, 3.33%
World Scientific	World Scientific, 1, 1.67% World Scientific 1 publication, 1.67%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 1.67% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 1.67%
Taylor & Francis	Taylor & Francis, 1, 1.67% Taylor & Francis 1 publication, 1.67%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 1.67% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 1.67%
	2 4 6 8 10 12 14 16

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Feng P. et al. Exotic stable cesium polynitrides at high pressure // Scientific Reports. 2015. Vol. 5. No. 1. 16902

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Feng P., Han Y., Liu H., Yao Y. Exotic stable cesium polynitrides at high pressure // Scientific Reports. 2015. Vol. 5. No. 1. 16902

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RIS Copy

TY - JOUR

DO - 10.1038/srep16902

UR - https://doi.org/10.1038/srep16902

TI - Exotic stable cesium polynitrides at high pressure

T2 - Scientific Reports

AU - Feng, Peng

AU - Han, Yunxia

AU - Liu, Hanyu

AU - Yao, Yansun

PY - 2015

DA - 2015/11/19 00:00:00

PB - Springer Nature

IS - 1

VL - 5

PMID - 26581175

SN - 2045-2322

ER -

BibTex

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BibTex Copy

@article{2015_Feng,

author = {Peng Feng and Yunxia Han and Hanyu Liu and Yansun Yao},

title = {Exotic stable cesium polynitrides at high pressure},

journal = {Scientific Reports},

year = {2015},

volume = {5},

publisher = {Springer Nature},

month = {nov},

url = {https://doi.org/10.1038/srep16902},

number = {1},

doi = {10.1038/srep16902}

}

Found error?

Publisher

Springer Nature

Journal

Scientific Reports

Quartile SCImago

Quartile WOS

Impact factor

4.6

ISSN

20452322 (Print)
20452322 (Electronic)