Crystal structure of silver pentazolates AgN<sub>5</sub> and AgN<sub>6</sub>

Williams, Ashley; Cong, Kien Nguyen; Gonzalez, Joseph M.; Oleynik, Ivan

doi:10.1039/d1dt02319e

Cited by 10 publications

(10 citation statements)

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“…In the previous studies, Ag-N compounds have attracted widely attention as potential extremely sensitive explosive materials and high energy density materials. In theory, Ag-N polynitrides have been widely studied up to 150 GPa [31,32]. The P2 1 /c-AgN 5 with the structural unit of N 5 ring and P2 1 2 1 2-AgN 6 with the structural units of N 5 ring and N 2 are reported by Williams et al [31].…”

Section: Introductionmentioning

confidence: 96%

“…In theory, Ag-N polynitrides have been widely studied up to 150 GPa [31,32]. The P2 1 /c-AgN 5 with the structural unit of N 5 ring and P2 1 2 1 2-AgN 6 with the structural units of N 5 ring and N 2 are reported by Williams et al [31]. In [32], three stable high pressure phases (P4/mmm-AgN 2 , P1-AgN 7 and P-1-AgN 7 ) and two metastable high pressure phases (P-1-AgN 4 and P-1-AgN 8 ) are proposed to enrich the high pressure phase diagram of N-rich Ag-N compounds in the pressure range 0-150 GPa [32].…”

Section: Introductionmentioning

confidence: 99%

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High nitrogen polymer in silver polynitrides

Wang

Jin

et al. 2023

J. Phys.: Condens. Matter

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The Ag-N system is enriched by proposing four polymeric structures in first-principles calculations at high-pressure. The proposed P-1-AgN2 and P21/c-AgN2 not only break the new record in the polymeric configuration of MN2 compound, but also in the energy density. In the MN2 stoichiometric ratio, the infinite armchair-antiarmchair chain and the layered polymer structure are reported for the first time in P-1-AgN2 and P21/c-AgN2, indicating that the highly polymerised structure can also be formed in nitrides with low nitrogen content at high pressure. The mechanism of structure evolution behaviors of AgN2 under pressure is revealed by the analysis of atomic orbital hybridization. Meanwhile, the high energy densities are obtained in P-1-AgN2 (1.76 kJ/g) and P21/c-AgN2 (2.01 kJ/g) compared to all the reported MN2 nitrides. In addition, the infinite band-shaped structure and infinite curve layer structure are obtained in P-1-AgN5 and C2/m-AgN6, respectively. The energy densities of P-1-AgN5 (3.82 kJ/g) and C2/m-AgN6 (4.51 kJ/g) are comparable to or larger than that of TNT (4.3 kJ/g). Moreover, P-1-AgN2, P21/c-AgN2, P-1-AgN5, and C2/m-AgN6 exhibit excellent explosive performance in terms of detonation velocity and detonation pressure.

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

High nitrogen polymer in silver polynitrides

Wang

Jin

et al. 2023

J. Phys.: Condens. Matter

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“…[10,11] Theoretical works revealed the formation of simple binary pentazolate compounds with much higher content of cyclo-N − 5 by introducing metal elements (e.g., Li, Na, K, Rb, Cs, Be, Mg, Ca, Sr, Ba, Al, Ga, Sc, Y, Cu, Ag, Zn) into the nitrogen system under high-pressure conditions, which indicated that the high-pressure strategy is an alternative route. [1][2][3][12][13][14][15][16][17][18][19][20][21][22][23][24] The synthesis and recovery of simple binary pentazolate compounds are important for their practical applications as HEDMs. Up to now, through high-pressure synthetic techniques, three kinds of simple binary alkali metal pentazolate compounds, such as Li-N 5 , Na-N 5 and Cs-N 5 , have been successfully synthesized.…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced structural transition and low-temperature recovery of sodium pentazolate

et al. 2023

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Pentazolate compounds have attracted extensive attentions as high energy density materials. The synthesis and recovery of pentazolate compounds is of great importance for their potential applications. Here, we report the synthesis of Pmn21-NaN5 and Pm-Na2N5 through compressing and laser heating pure NaN3 at ~60 GPa. Upon decompression, the pressure-induced structural transition from Pmn21-NaN5 into Cm-NaN5 was observed in the pressure range of 14-23 GPa for the first time. The cyclo-N5 - can be traced down to 4.7 GPa at room temperature and recovered to ambient pressure under low temperature condition (up to 160 K). The Pm-Na2N5 is suggested to decompose into the P4/mmm-NaN2 at 23 GPa, and be stable at ambient conditions. This work provides insight into the high-pressure behaviors of pentazolate compounds and an alternative way to stabilize energetic polynitrogen compounds.

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“…[ 62 , 63 , 64 ]. Recently, the armchair–antiarmchair N-chain and N 5 ring structures are severally reported for AgN 3 and AgN 5 /AgN 6 compounds [ 65 , 66 ]. Beyond that, no other new silver nitrides with the high-pressure polymeric structures have been reported.…”

Section: Introductionmentioning

confidence: 99%

The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds

Liu

Yao

et al. 2022

Materials

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The high-pressure phase diagram of Ag–N compounds is enriched by proposing three stable high-pressure phases (P4/mmm-AgN2, P1-AgN7 and P-1-AgN7) and two metastable high-pressure phases (P-1-AgN4 and P-1-AgN8). The novel N7 rings and N20 rings are firstly found in the folded layer structure of P-1-AgN7. The electronic structure properties of predicted five structures are studied by the calculations of the band structure and DOS. The analyses of ELF and Bader charge show that the strong N–N covalent bond interaction and the weak Ag–N ionic bond interaction constitute the stable mechanism of Ag–N compounds. The charge transfer between the Ag and N atoms plays an important role for the structural stability. Moreover, the P-1-AgN7 and P-1-AgN8 with the high-energy density and excellent detonation properties are potential candidates for new high-energy density species.

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Crystal structure of silver pentazolates AgN₅ and AgN₆

Abstract: Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not...

Cited by 10 publications

References 48 publications

High nitrogen polymer in silver polynitrides

High nitrogen polymer in silver polynitrides

Pressure-induced structural transition and low-temperature recovery of sodium pentazolate

The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds

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Crystal structure of silver pentazolates AgN5 and AgN6

Abstract: Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not...

Cited by 10 publications

References 48 publications

High nitrogen polymer in silver polynitrides

High nitrogen polymer in silver polynitrides

Pressure-induced structural transition and low-temperature recovery of sodium pentazolate

The New High-Pressure Phases of Nitrogen-Rich Ag–N Compounds

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Product

Resources

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Crystal structure of silver pentazolates AgN₅ and AgN₆