Crystal structure of 3,3′-(E)-diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole}

2021 ◽  
pp. 1-6
Author(s):  
A. O. Dmitrienko ◽  
A. A. Konnov ◽  
M. S. Klenov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Energy Density ◽  
Molecular Conformation ◽  
High Energy ◽  
High Energy Density ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
High Energy Density Material ◽  
Intramolecular Hydrogen

The crystal structure of a novel high-energy density material 3,3′-(E)diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole} (C10H2N18O12) was determined and refined using laboratory powder diffraction data. The title compound crystallizes in space group P21/c with a = 9.5089(3) Å, b = 11.6331(4) Å, c = 10.6270(3) Å, β = 116.2370(12), V = 1054.43(6) Å3. The asymmetric unit contains half of the molecule. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, both nitro groups are disordered, and the structure is dominated by weak O⋯π and O⋯O contacts.

Crystal structure of 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole

2021 ◽  
pp. 1-5
Author(s):  
A. O. Dmitrienko ◽  
A. A. Konnov ◽  
M. S. Klenov
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Density Functional ◽  
Molecular Conformation ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
Step Density ◽  
High Energy Density Material ◽  
Intramolecular Hydrogen

The crystal structure of a novel high-energy density material 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole C5HN9O8 was determined and refined using laboratory powder diffraction data. The diffraction data and database analysis were insufficient to distinguish two candidate structures from the solution step. Density functional theory with periodic boundary conditions optimizations were used to choose the correct one. 3-[(3,4-Dinitro1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole crystallizes in space group Pbca with a = 8.3104(2) Å, b = 14.2198(5) Å, c = 19.4264(7) Å, V = 2295.66(14) Å3. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, and the structure is dominated by weak O⋯π and O⋯O contacts.

scholarly journals Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ high energy density material using ab initio evolutionary algorithms

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
El Mostafa Benchafia ◽  
Xianqin Wang ◽  
Zafar Iqbal ◽  
Sufian Abedrabbo
Keyword(s):  
Crystal Structure ◽  
Energy Density ◽  
Ab Initio ◽  
High Energy ◽  
High Energy Density ◽  
Marginal Stability ◽  
Phonon Modes ◽  
High Energy Density Material ◽  
Polymeric Nitrogen ◽  
Prediction Approach

Abstract$$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ($$\hbox {N}_5^+$$ N 5 + ). Although 12 other $$\hbox {N}_5^+$$ N 5 + salts followed, with $$\hbox {N}_5\hbox {SbF}_6$$ N 5 SbF 6 and $$\hbox {N}_5\hbox {Sb}_2\hbox {F}_{11}$$ N 5 Sb 2 F 11 being the most stable, the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 remains unknown. Currently, it is impossible to experimentally determine the structures of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The $$\hbox {C}_{2V}$$ C 2 V symmetry of the $$\hbox {N}_5^+$$ N 5 + cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the $$\hbox {N}_5^+$$ N 5 + within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.

Predicting High Energy Density Materials using Abinitio Evolutionary Algorithms: The Results for N5AsF6

2021 ◽  
Author(s):  
El Mostafa Benchafia ◽  
Xianqin Wang ◽  
Zafar Iqbal ◽  
Sufian Abedrabbo
Keyword(s):  
Crystal Structure ◽  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Marginal Stability ◽  
Phonon Modes ◽  
Starting Point ◽  
High Energy Density Material ◽  
Polymeric Nitrogen ◽  
Prediction Approach

Abstract N5AsF6 is the first successfully synthesized salt that has a polymeric nitrogen moeity (N5+). Although 12 other N5+ salts followed, with N5SbF6 and N5Sb2F11 being the most stable, the crystal structure of N5AsF6 remains unknown. Currently, it is impossible to experimentally determine the structures of N5AsF6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of N5AsF6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The C2V symmetry of the N5+ cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the N5+ within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.

Slow surface diffusion on Cu substrates in Li metal batteries

2021 ◽  
Author(s):  
Ingeborg Treu Røe ◽  
Sondre K. Schnell
Keyword(s):  
Crystal Structure ◽  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Lithium Metal ◽  
Metal Anode ◽  
Lithium Metal Batteries ◽  
Lithium Metal Anode ◽  
Slow Surface ◽  
Cu Substrates

Dendrite growth on the lithium metal anode still obstructs a widespread commercialization of high energy density lithium metal batteries. In this work, we investigate how the crystal structure of the...

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

C8N12O8: A Promising Insensitive High-Energy-Density Material

2018 ◽  
Vol 18 (10) ◽  
pp. 6150-6154 ◽  
Author(s):  
Qian Wang ◽  
Yanli Shao ◽  
Ming Lu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Material

Aluminum Manganese Oxides with Mixed Crystal Structure: High-Energy-Density Cathodes for Rechargeable Sodium Batteries

ChemSusChem ◽  
2014 ◽  
Vol 7 (7) ◽  
pp. 1870-1875 ◽  
Author(s):  
Dong-Wook Han ◽  
Jun-Hwan Ku ◽  
Ryoung-Hee Kim ◽  
Dong-Jin Yun ◽  
Seok-Soo Lee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Energy Density ◽  
Manganese Oxides ◽  
Mixed Crystal ◽  
High Energy ◽  
High Energy Density ◽  
Sodium Batteries
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