Inorganic Chemistry, volume 55, issue 15, pages 7550-7555

Stable Calcium Nitrides at Ambient and High Pressures

Shuangshuang Zhu ¹

Feng Peng ^{2, 3}

Hanyu Liu ⁴

Arnab Majumdar ⁵

高涛 Gao Tao ¹

Yansun Yao ^{5, 6}

Hide authors affiliations Show authors affiliations: 6 affiliations

Institute of atomic and molecular Physics, Sichuan University, Chengdu 610065, China |

College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China |

Beijing Computational Science Research Center, Beijing 10084, China |

⁴

Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, D.C. 20015, United States |

⁵

Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada |

⁶

Canadian Light Source, Saskatoon, Saskatchewan S7N 2V3, Canada |

Publication type: Journal Article

Publication date: 2016-07-18

American Chemical Society (ACS)

Journal: Inorganic Chemistry

Quartile SCImago

Quartile WOS

Impact factor: 4.6

ISSN: 00201669, 1520510X

DOI: 10.1021/acs.inorgchem.6b00948

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Inorganic Chemistry

Physical and Theoretical Chemistry

Abstract

The knowledge of stoichiometries of alkaline-earth metal nitrides, where nitrogen can exist in polynitrogen forms, is of significant interest for understanding nitrogen bonding and its applications in energy storage. For calcium nitrides, there were three known crystalline forms, CaN2, Ca2N, and Ca3N2, at ambient conditions. In the present study, we demonstrated that there are more stable forms of calcium nitrides than what is already known to exist at ambient and high pressures. Using a global structure searching method, we theoretically explored the phase diagram of CaNx and discovered a series of new compounds in this family. In particular, we found a new CaN phase that is thermodynamically stable at ambient conditions, which may be synthesized using CaN2 and Ca2N. Four other stoichiometries, namely, Ca2N3, CaN3, CaN4, and CaN5, were shown to be stable under high pressure. The predicted CaNx compounds contain a rich variety of polynitrogen forms ranging from small molecules (N2, N4, N5, and N6) to extended chains (N∞). Because of the large energy difference between the single and triple nitrogen bonds, dissociation of the CaNx crystals with polynitrogens is expected to be highly exothermic, making them as potential high-energy-density materials.

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Citations by publishers

	5 10 15 20 25 30
American Chemical Society (ACS)	American Chemical Society (ACS), 29, 31.18% American Chemical Society (ACS) 29 publications, 31.18%
Elsevier	Elsevier, 17, 18.28% Elsevier 17 publications, 18.28%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 15, 16.13% Royal Society of Chemistry (RSC) 15 publications, 16.13%
IOP Publishing	IOP Publishing, 12, 12.9% IOP Publishing 12 publications, 12.9%
Wiley	Wiley, 7, 7.53% Wiley 7 publications, 7.53%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 4, 4.3% American Institute of Physics (AIP) 4 publications, 4.3%
Springer Nature	Springer Nature, 2, 2.15% Springer Nature 2 publications, 2.15%
American Physical Society (APS)	American Physical Society (APS), 1, 1.08% American Physical Society (APS) 1 publication, 1.08%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 1.08% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 1.08%
Science in China Press	Science in China Press, 1, 1.08% Science in China Press 1 publication, 1.08%
American Association for the Advancement of Science (AAAS)	American Association for the Advancement of Science (AAAS), 1, 1.08% American Association for the Advancement of Science (AAAS) 1 publication, 1.08%
Chinese Physical Society	Chinese Physical Society, 1, 1.08% Chinese Physical Society 1 publication, 1.08%
Taylor & Francis	Taylor & Francis, 1, 1.08% Taylor & Francis 1 publication, 1.08%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 1.08% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 1.08%
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Zhu S. et al. Stable Calcium Nitrides at Ambient and High Pressures // Inorganic Chemistry. 2016. Vol. 55. No. 15. pp. 7550-7555.

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Zhu S., Peng F., Liu H., Majumdar A., Gao Tao 高. 涛., Yao Y. Stable Calcium Nitrides at Ambient and High Pressures // Inorganic Chemistry. 2016. Vol. 55. No. 15. pp. 7550-7555.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/acs.inorgchem.6b00948

UR - https://doi.org/10.1021/acs.inorgchem.6b00948

TI - Stable Calcium Nitrides at Ambient and High Pressures

T2 - Inorganic Chemistry

AU - Zhu, Shuangshuang

AU - Peng, Feng

AU - Liu, Hanyu

AU - Majumdar, Arnab

AU - Gao Tao, 高涛

AU - Yao, Yansun

PY - 2016

DA - 2016/07/18 00:00:00

PB - American Chemical Society (ACS)

SP - 7550-7555

IS - 15

VL - 55

SN - 0020-1669

SN - 1520-510X

ER -

BibTex |

Cite this

BibTex Copy

@article{2016_Zhu,

author = {Shuangshuang Zhu and Feng Peng and Hanyu Liu and Arnab Majumdar and 高涛 Gao Tao and Yansun Yao},

title = {Stable Calcium Nitrides at Ambient and High Pressures},

journal = {Inorganic Chemistry},

year = {2016},

volume = {55},

publisher = {American Chemical Society (ACS)},

month = {jul},

url = {https://doi.org/10.1021/acs.inorgchem.6b00948},

number = {15},

pages = {7550--7555},

doi = {10.1021/acs.inorgchem.6b00948}

}

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Zhu, Shuangshuang, et al. “Stable Calcium Nitrides at Ambient and High Pressures.” Inorganic Chemistry, vol. 55, no. 15, Jul. 2016, pp. 7550-7555. https://doi.org/10.1021/acs.inorgchem.6b00948.

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American Chemical Society (ACS)

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Inorganic Chemistry

Quartile SCImago

Quartile WOS

Impact factor

4.6

ISSN

00201669 (Print)
1520510X (Electronic)