Abstract Designing and synthesizing more advanced high-energetic materials for practical use via a simple synthetic route are two of the most important issues for the development of energetic materials. Through an elaborate design and rationally selected molecular components, two new metal-free hexagonal perovskite compounds, which are named as DAP-6 and DAP-7 with a general formula of (H2dabco)B(ClO4)3 (H2dabco2+ = 1,4-diazabicyclo[2.2.2]octane-1,4-diium), were fabricated via an easily scaled-up synthetic route using NH3OH+ and NH2NH3+ as B-site cations, respectively. Compared with their NH4+ analog ((H2dabco)(NH4)(ClO4)3; DAP-4), which has a cubic perovskite structure, DAP-6 and DAP-7 have higher crystal densities and enthalpies of formation, thus exhibiting higher calculated detonation performances. Specifically, DAP-7 has an ultrahigh thermal stability (decomposition temperatures (Td) = 375.3 °C), a high detonation velocity (D = 8.883 km·s−1), and a high detonation pressure (P = 35.8 GPa); therefore, it exhibits potential as a heat-resistant explosive. Similarly, DAP-6 has a high thermal stability (Td = 245.9 °C) and excellent detonation performance (D = 9.123 km·s−1, P = 38.1 GPa). Nevertheless, it also possesses a remarkably high detonation heat (Q = 6.35 kJ·g−1) and specific impulse (Isp = 265.3 s), which is superior to that of hexanitrohexaazaisowurtzitane (CL-20; Q = 6.23 kJ·g−1, Isp = 264.8 s). Thus, DAP-6 can serve as a promising high-performance energetic material for practical use.

中文翻译：

---

以NH3OH+/NH2NH3+作为B位阳离子的无金属六方钙钛矿高能材料

摘要 通过简单的合成路线设计和合成更先进的实用高能材料是开发含能材料的两个最重要的问题。通过精心设计和合理选择分子组分，两种新型无金属六方钙钛矿化合物，分别命名为DAP-6和DAP-7，通式为(H2dabco)B(ClO4)3 (H2dabco2+ = 1,4- diazabicyclo[2.2.2]octane-1,4-diium)，分别使用 NH3OH+ 和 NH2NH3+ 作为 B 位阳离子，通过易于放大的合成路线制造。与其具有立方钙钛矿结构的 NH4+ 类似物（(H2dabco)(NH4)(ClO4)3；DAP-4）相比，DAP-6 和 DAP-7 具有更高的晶体密度和形成焓，因此表现出更高的计算爆轰表演。具体来说，DAP-7具有超高热稳定性（分解温度（Td）= 375.3 °C）、高爆速（D = 8.883 km·s-1）和高爆压（P = 35.8 GPa）；因此，它具有作为耐热炸药的潜力。同样，DAP-6 具有较高的热稳定性（Td = 245.9 °C）和优异的爆震性能（D = 9.123 km·s−1，P = 38.1 GPa）。尽管如此，它还具有非常高的爆轰热（Q = 6.35 kJ·g-1）和比冲（Isp = 265.3 s），优于六硝基六氮杂异纤锌矿型（CL-20；Q = 6.23 kJ·g-1） ，Isp = 264.8 秒）。因此，DAP-6 可以作为一种有前途的高性能含能材料用于实际应用。它具有作为耐热炸药的潜力。同样，DAP-6 具有较高的热稳定性（Td = 245.9 °C）和优异的爆震性能（D = 9.123 km·s−1，P = 38.1 GPa）。尽管如此，它还具有非常高的爆轰热（Q = 6.35 kJ·g-1）和比冲（Isp = 265.3 s），优于六硝基六氮杂异纤锌矿型（CL-20；Q = 6.23 kJ·g-1） ，Isp = 264.8 秒）。因此，DAP-6 可以作为一种有前途的高性能含能材料用于实际应用。它具有作为耐热炸药的潜力。同样，DAP-6 具有较高的热稳定性（Td = 245.9 °C）和优异的爆震性能（D = 9.123 km·s−1，P = 38.1 GPa）。尽管如此，它还具有非常高的爆轰热（Q = 6.35 kJ·g-1）和比冲（Isp = 265.3 s），优于六硝基六氮杂异纤锌矿型（CL-20；Q = 6.23 kJ·g-1） ，Isp = 264.8 秒）。因此，DAP-6 可以作为一种有前途的高性能含能材料用于实际应用。优于六硝基六氮杂异纤锌矿型（CL-20；Q = 6.23 kJ·g-1，Isp = 264.8 s）。因此，DAP-6 可以作为一种有前途的高性能含能材料用于实际应用。优于六硝基六氮杂异纤锌矿型（CL-20；Q = 6.23 kJ·g-1，Isp = 264.8 s）。因此，DAP-6 可以作为一种有前途的高性能含能材料用于实际应用。