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Crystal structure evolution of an energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate induced by solvents.

ABSTRACT: Recently, energetic ionic salts have become a research hotspot due to their attractive properties, such as high density, high heat of formation, and environmental friendliness. Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a typical nitrogen-rich energetic ionic salt, which has broad application prospects. However, the research on the stability and crystal structure evolution of TKX-50 in different solvent systems is insufficient. Herein, we investigated the crystal structure transformations and searched for new solid forms of TKX-50 under different conditions via a solvent induction method. The phase composition of all screened samples was analyzed by powder or single-crystal X-ray diffraction. Three new solid forms of [NH₂(CH₃)₂ ⁺][BTO^-], [NH₂(CH₃CH₂)₂ ⁺]₂[BTO^2-], [NHOH(CH₃CCH₃)⁺][BTO^-] H₂O were obtained from DMAC, DEF and AC/MT, respectively. Furthermore, the energetic properties were evaluated through EXPLO5.

SUBMITTER: Xu X

PROVIDER: S-EPMC9050641 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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Crystal structure evolution of an energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate induced by solvents.

Xu Xin X Chen Dong D Li Hongzhen H Yan Mi M Xiong Ying Y Zhao Haixia H Xu Rong R

RSC advances 20200326 20

Recently, energetic ionic salts have become a research hotspot due to their attractive properties, such as high density, high heat of formation, and environmental friendliness. Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a typical nitrogen-rich energetic ionic salt, which has broad application prospects. However, the research on the stability and crystal structure evolution of TKX-50 in different solvent systems is insufficient. Herein, we investigated the crystal structure tra ...[more]

PMID: 35496585

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Project description:In the title salt, the 3,3′,5,5′-tetranitro-4,4′-bipyrazole-1,1′-diide dianion [{TNBPz}2−] is situated across the twofold axis. The distorted coordination octahedra around Li+ involve four short bonds with two pyrazolate N atoms and two aqua ligands and two longer contacts with nitro-O atoms. When combined with μ4-{TNBPz}2−, this generates a mono-periodic polymeric structure incorporating discrete centrosymmeric [(H2O)2Li–(dinitropyrazolato)2–Li(H2O)2] units. The three-dimensional stack of mutually orthogonal coordination chains is reminiscent of a Lincoln log pattern. In the structure of the title salt, [Li2(C6N8O8)(H2O)4]n, the 3,3′,5,5′-tetranitro-4,4′-bipyrazole-1,1′-diide dianion [{TNBPz}2−] is situated across the twofold axis. The distorted coordination octahedra around Li+ involve four short bonds with two pyrazolate N atoms and two aqua ligands [Li—N(O) = 1.999 (3)–2.090 (2) Å] and two longer contacts with nitro-O atoms [2.550 (2), 2.636 (2) Å]. When combined with μ4-{TNBPz}2−, this generates a mono-periodic polymeric structure incorporating discrete centrosymmeric [(H2O)2Li–(dinitropyrazolato)2–Li(H2O)2] units. The three-dimensional stack of mutually orthogonal coordination chains is reminiscent of a Lincoln log pattern. It is influenced by conventional hydrogen bonding [O⋯O = 2.8555 (17)–3.0010 (15) Å] and multiple lone pair–π hole interactions of the nitro groups [N⋯O = 3.0349 (15) and 3.0887 (15) Å]. The Hirshfeld surface and two-dimensional fingerprint plots also support the significance of non-covalent bonding. Coordinative saturation and a favorable geometry at the Li+ ions, dense packing of the polymeric subconnectivities and particularly extensive interanion interactions may be involved in the stabilization of the structure. The title salt is a rare example of an energetic Li nitroazolate, which nicely crystallizes from aqueous solution and is neither hygroscopic nor efflorescent. The TG/DTA data reveal total dehydration in the range of 330–430 K and stability of the anhydrous material up to 633–653 K.

Dataset Information

Crystal structure evolution of an energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate induced by solvents.

Publications

Crystal structure evolution of an energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate induced by solvents.

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