Inorganic Chemistry, volume 59, issue 12, pages 8002-8012
Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt
Publication type: Journal Article
Publication date: 2020-06-01
Journal:
Inorganic Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.6
ISSN: 00201669, 1520510X
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
Stabilization of the pentazole anion only by acidic circumstances entrapment impedes the realization of a full-nitrogen substance; however, compression of nitrogen-rich nitrides has been recommend as an alternative way that has more controllable advantages to acquire the atomic nitrogen states. Through the structure searches are in conjunction with first-principle calculations, moderate pressure stabilized nitrogen-rich zinc nitrides with abundant extended nitrogen structures, e.g., cyclo-N5, infinite -(N4)n- chains, three-point stars N(N3), and N2 dumbbells, are predicted. The resonance between alternating σ bonds and π bonds in poly nitrogen sublattices takes charge of the coexistence of single and double bonds. The Zn(N5)2 salt has a noteworthy energy density (6.57 kJ/g) among the reported binary metal nitrides and synthesized pentazolate hydrates. An excellent Vicker's hardness (34 GPa) and detonation performance is unraveled. Although Zn(N5)2 salt is not expected to be recoverable at ambient conditions, it is worth noting that Zn(N5)2 is found to be stable at a very low pressure of ∼30 GPa, which is only half of those pressures required to synthesize CsN5. We clarified that the metal-centering octahedral pentazolate framework was entrapped by dual ionic-covalent bonds. More importantly, the covalent bonding can effectively enhance the chemical insensitivity and thermal stability, further preventing the autodecomposition of monatomic solid N5- anions into dinitrogen. Meanwhile, a unique topological pseudogap that attached to a metastable phase of ZnN4 salt is exposed for the first time, due to the dual effects of strong covalent sp2 hybridization interaction and the origin of ionic states.
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1 publication, 2.44%
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1 publication, 2.44%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
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Liu Z. et al. Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt // Inorganic Chemistry. 2020. Vol. 59. No. 12. pp. 8002-8012.
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Liu Z., Li D., Tian F., Duan D., Li H., Cui T. Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt // Inorganic Chemistry. 2020. Vol. 59. No. 12. pp. 8002-8012.
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TY - JOUR
DO - 10.1021/acs.inorgchem.0c00097
UR - https://doi.org/10.1021/acs.inorgchem.0c00097
TI - Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt
T2 - Inorganic Chemistry
AU - Duan, Defang
AU - Li, Hongdong
AU - Liu, Zhao
AU - Li, Da
AU - Tian, Fubo
AU - Cui, Tian
PY - 2020
DA - 2020/06/01 00:00:00
PB - American Chemical Society (ACS)
SP - 8002-8012
IS - 12
VL - 59
SN - 0020-1669
SN - 1520-510X
ER -
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@article{2020_Liu,
author = {Defang Duan and Hongdong Li and Zhao Liu and Da Li and Fubo Tian and Tian Cui},
title = {Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt},
journal = {Inorganic Chemistry},
year = {2020},
volume = {59},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.inorgchem.0c00097},
number = {12},
pages = {8002--8012},
doi = {10.1021/acs.inorgchem.0c00097}
}
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Liu, Zhao, et al. “Moderate Pressure Stabilized Pentazolate Cyclo-N5– Anion in Zn(N5)2 Salt.” Inorganic Chemistry, vol. 59, no. 12, Jun. 2020, pp. 8002-8012. https://doi.org/10.1021/acs.inorgchem.0c00097.