The lower decomposition barriers of cyclo-N₆ anions hinder their application as high-energy-density materials. Here, first-principles calculations and molecular dynamics simulations reveal that enhancing the covalent component of the interaction between cyclo-N₆ anions and cations can effectively improve the stability of cyclo-N₆ anions. Taking tellurium hexanitride as a representative, the exotic armchair-like N₆ anions of tellurium hexanitride exhibit resistance towards electronic attack and gain extra stability through the formation of covalent bonds with the surrounding elemental tellurium under high pressures. These covalent bonds effectively improve the chemical barrier and insensitivity of tellurium hexanitride during blasting, which prevents the decomposition of solid cyclo-N₆ salts into molecular nitrogen. Furthermore, the high-pressure induced covalent bonds between cyclo-N₆ anions and tellurium enable the high bulk modulus, remarkable detonation performance, and high-temperature thermodynamic stability of tellurium hexanitride.

环N ₆阴离子较低的分解势垒阻碍了其作为高能量密度材料的应用。这里，第一性原理计算和分子动力学模拟表明，增强环N ₆阴离子与阳离子之间相互作用的共价成分可以有效提高环N ₆阴离子的稳定性。以六氮化碲为代表，六氮化碲独特的扶手椅状N ₆阴离子表现出对电子攻击的抵抗力，并通过在高压下与周围的元素碲形成共价键而获得额外的稳定性。这些共价键有效提高了六氮化碲在喷砂过程中的化学屏障和不敏感性，防止固体环N ₆盐分解成分子氮。此外，环N ₆阴离子与碲之间的高压诱导共价键使六氮化碲具有高体积模量、优异的爆轰性能和高温热力学稳定性。