Double Layer-Interlocked Crystals of Nitrogen-Rich Compounds under Zero-Pressure Conditions

TL;DR

This study reports the discovery of a stable nitrogen-rich crystal structure at zero pressure, achieved through interlocked layers and ionic interactions, advancing high-energy density material development.

Contribution

It introduces a novel double-layer interlocked nitrogen-rich crystal stabilized at zero pressure, demonstrating a new approach for high-energy materials.

Findings

Stable at temperatures below 250 K

Stability due to ionic interactions between Li and N5 rings

Potential for conventional-condition stabilization of nitrogen-rich crystals

Abstract

Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich compound crystals, in which the two N5 rings are locked to by sharing four Li atoms, was found to maintain structural stability at zero pressure conditions. Dynamics studies reliably confirm crystal stability below 250 K. Furthermore, the stability of Li4(N5)2 crystal mainly arises from the ionic interaction between Li atoms and N5 rings, formed by the charge transfer from Li atoms to N5 rings. This study highlights the feasibility of stabilizing nitrogen-rich compound crystals under conventional conditions, paving the way for atomic level advancements in HEDMs.