Inorganic Chemistry, volume 60, issue 18, pages 14022-14030
Cobalt–Nitrogen Compounds at High Pressure
2
Aviation University of Air Force, Changchun 130022, P.R. China
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Publication type: Journal Article
Publication date: 2021-08-30
Journal:
Inorganic Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.6
ISSN: 00201669, 1520510X
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The high-pressure phase diagram of Co-N compounds is enriched by proposing five stable phases (Pnnm-Co2N, Pmn21-Co2N, Pmna-CoN, Pnnm-CoN2, and P1-CoN4) and two metastable phases (P31c-CoN8 and P1-CoN10). A systematic study has been performed for revealing the novel polymeric nitrogen structure and the outstanding properties of predicted polynitrides, such as structural characterization, energy analysis, stability analysis, and electronic analysis. P31c-CoN8 with the novel layer-shaped N-structure and P1-CoN10 with the novel band-shaped N-structure are first reported in this work. Moreover, P31c-CoN8 (6.14 kJ/g) and P1-CoN10 (5.18 kJ/g) with high energy density can be quenched down to ambient conditions. The proposed seven high-pressure phases are all metallic phases. A weak ionic bond interaction is observed between the Co and N atoms, while a strong N-N covalent bond interaction is observed in the Pnnm-CoN2, P1-CoN4, P31c-CoN8, and P1-CoN10 phases. The N atoms in the polynitrides hybridize in the sp2 state, for which the hybrid orbitals are constructed by the σ bond or lone electronic pair. The charge transfer between the Co and N atoms plays an important role to the structural stability. Moreover, the vibrational analysis of P31c-CoN8 and P1-CoN10 phases is performed to guide the future experimental study.
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Liu S. et al. Cobalt–Nitrogen Compounds at High Pressure // Inorganic Chemistry. 2021. Vol. 60. No. 18. pp. 14022-14030.
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Liu S., Liu R., Li H., Yao Z., Shi X., Wang P., Liu B. Cobalt–Nitrogen Compounds at High Pressure // Inorganic Chemistry. 2021. Vol. 60. No. 18. pp. 14022-14030.
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TY - JOUR
DO - 10.1021/acs.inorgchem.1c01304
UR - https://doi.org/10.1021/acs.inorgchem.1c01304
TI - Cobalt–Nitrogen Compounds at High Pressure
T2 - Inorganic Chemistry
AU - Liu, Ran
AU - Shi, Xuhan
AU - Liu, Bingbing
AU - Liu, Shijie
AU - Li, Haiyan
AU - Yao, Zhen
AU - Wang, Peng
PY - 2021
DA - 2021/08/30 00:00:00
PB - American Chemical Society (ACS)
SP - 14022-14030
IS - 18
VL - 60
SN - 0020-1669
SN - 1520-510X
ER -
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@article{2021_Liu,
author = {Ran Liu and Xuhan Shi and Bingbing Liu and Shijie Liu and Haiyan Li and Zhen Yao and Peng Wang},
title = {Cobalt–Nitrogen Compounds at High Pressure},
journal = {Inorganic Chemistry},
year = {2021},
volume = {60},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/acs.inorgchem.1c01304},
number = {18},
pages = {14022--14030},
doi = {10.1021/acs.inorgchem.1c01304}
}
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Liu, Shijie, et al. “Cobalt–Nitrogen Compounds at High Pressure.” Inorganic Chemistry, vol. 60, no. 18, Aug. 2021, pp. 14022-14030. https://doi.org/10.1021/acs.inorgchem.1c01304.