How Stable and Powerful Can Metal cyclo-Pentazolate Salts Be? An Answer through Theoretical Crystal Design

Chuang Yao, Yezi Yang, Yi Yu, Chang Q. Sun, Xin Xin Wang*, Hui Li, Haijian Li, Lei Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


The cyclo-pentazolate species have long been considered as promising candidates of ultrahigh energy density materials due to the potential ability of cyclo-N5- to store large amounts of energy compared to the azide ion. However, because of the presence of nonenergetic components in the reported metal cyclo-pentazolate hydrates, such as H2O, NH4+, and H3O+, their practical power is far from expected. Herewith, we report the design the crystal structures of metal cyclo-pentazolate salts of NaN5, Mg(N5)2, Co(N5)2, and Mn(N5)2, devoid of nonenergetic components, using a self-developed crystal design methodology. The stabilization level and detonation performance of the newly designed crystals are thoroughly investigated by systematic static and dynamical quantum calculations. We find that the designed metal cyclo-pentazolate salts have slightly lower stability but are significantly more powerful than the corresponding hydrates. Among the four newly designed crystals, Mn(N5)2 presents both outstanding crystal stability (approximately double the lattice energy of NaCl) and better performance than hexanitrohexaazaisowurtzitane (CL-20). To synthesize advanced pentazolate crystals with high stability and explosive power, a large cyclo-N5- coordination number and an atomic crystal type are theoretically recommended.

Original languageEnglish
Pages (from-to)4794-4801
Number of pages8
JournalCrystal Growth and Design
Issue number7
StatePublished - 1 Jul 2020
Externally publishedYes


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