High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang; Chen, Yu -Sheng; Tao, Yuchuan

doi:10.1021/acs.jpcc.7b00867

Title: High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

Journal Article · Tue Feb 28 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b00867· OSTI ID:1346981

^[1]; Stash, Adam I. ^[2];

^[1]; Chen, Yu -Sheng ^[3]; Tao, Yuchuan ^[1]

Washington State Univ., Pullman, WA (United States)
Karpov Institute of Physical Chemistry, Moscow (Russia)
The Univ. of Chicago, Argonne, IL (United States)

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa. The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C₂N₈O₂)^2–] linked with two cations [(NH₃OH)⁺] through four strong hydrogen bonds. Finally, the present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.

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Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0002007

OSTI ID:: 1346981

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 10; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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Crystal structure transformation and step-by-step thermal decomposition behavior of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Jia, Jianhui; Liu, Yu; Huang, Shiliang RSC Adv., Vol. 7, Issue 77 https://doi.org/10.1039/c7ra08816g	journal	January 2017
High‐Pressure Characterization of High‐Performance Insensitive Energetic Materials: Dihydroxylammonium 5,5’‐Bis(3‐Nitro‐1,2,4‐Triazolate‐1 N ‐Oxide) (MAD‐X1) Bennion, Jonathan C.; Ciezak‐Jenkins, Jennifer A.; Jenkins, Timothy A. Propellants, Explosives, Pyrotechnics, Vol. 44, Issue 10 https://doi.org/10.1002/prep.201900097	journal	June 2019
1T/2H multi-phase MoS ₂ heterostructures: synthesis, characterization and thermal catalysis decomposition of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Hu, Lishuang; Liu, Yang; Hu, Shuangqi New Journal of Chemistry, Vol. 43, Issue 26 https://doi.org/10.1039/c9nj02749a	journal	January 2019
A comparative study of the structure, stability and energetic performance of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts: future high energy density materials Abraham, B. Moses; Ghule, Vikas D.; Vaitheeswaran, G. Physical Chemistry Chemical Physics, Vol. 20, Issue 47 https://doi.org/10.1039/c8cp06635c	journal	January 2018
Stability of Dihydroxylammonium 5,5’‐Bistetrazole‐1,1’‐Diolate (TKX‐50) in Solvents Jia, Jianhui; Xu, Jinjiang; Cao, Xiong Propellants, Explosives, Pyrotechnics, Vol. 44, Issue 8 https://doi.org/10.1002/prep.201800379	journal	May 2019
Fabrication of three-dimensional TKX-50 network-like nanostructures by liquid nitrogen-assisted spray freeze-drying method Cao, Xiong; Shang, Yiping; Meng, Kejuan Journal of Energetic Materials, Vol. 37, Issue 3 https://doi.org/10.1080/07370652.2019.1585491	journal	April 2019

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