biostudies-literatureYi WNatural Science Foundation of Shandong ProvinceNational Natural Science Foundation of ChinaProject of Introduction and Cultivation for Young Innovative Talents in Colleges and Universities of Shandong Province24946-24953https://www.ebi.ac.uk/biostudies/studies/S-EPMC7528499biostudies-literatureUnknown5(38)Recently, it has been reported that high-pressure synthesized lithium pentazolates could be quenched down to ambient conditions. However, the crystalline structures of LiN₅ under ambient conditions are still ambiguous. In this work, the structures of LiN₅ compound were directly explored at atmospheric pressure by using a new constrain structure search method. By using this method, three new allotropes were confirmed, and they show lower energy than the previous reported LiN₅ phases. Both their thermodynamic and dynamic stability were confirmed through formation enthalpies, phonon spectrum, and ab initio molecular dynamics simulations under ambient conditions. Moreover, these three allotropes show similar formation enthalpies and properties, which suggests tACS omegaCrystalline Structures and Energetic Properties of Lithium Pentazolate under Ambient Conditions.PMC75284992019KJJ020ZR2019MA0541197420821905159ZR2019BA01011974207Liu XLiu ZJiang XYang BYang TYi WfalseCrystalline Structures and Energetic Properties of Lithium Pentazolate under Ambient Conditions.Recently, it has been reported that high-pressure synthesized lithium pentazolates could be quenched down to ambient conditions. However, the crystalline structures of LiN₅ under ambient conditions are still ambiguous. In this work, the structures of LiN₅ compound were directly explored at atmospheric pressure by using a new constrain structure search method. By using this method, three new allotropes were confirmed, and they show lower energy than the previous reported LiN₅ phases. Both their thermodynamic and dynamic stability were confirmed through formation enthalpies, phonon spectrum, and ab initio molecular dynamics simulations under ambient conditions. Moreover, these three allotropes show similar formation enthalpies and properties, which suggests t2020-01-01T00:00:00Z2020 Sep2025-04-05T00:31:14.986Z2025-04-05T00:31:14.986ZS-EPMC75284993301551410.1021/acsomega.0c03835