Density functional theory calculations of the nitrogen-rich energetic compound 3,4-diamino-1,2,4-triazolium 1-aminotetrazol-5-oneate

Using dispersion corrected density functional theory calculations, the crystal structure and molecular geometry of the nitrogen-rich energetic compound 3,4-diamino-1,2,4-triazolium 1-aminotetrazol-5-oneate (ATO · DATr) were studied. The intermolecular interactions including hydrogen bonds were examined by the Hirshfeld surfaces and two-dimensional fingerprint plots. These calculated results were in good agreement with the available experimental values. To gain insight into the high-pressure behavior of ATO · DATr, we further studied the lattice parameters, equations of state and electronic band gap under hydrostatic pressure from 0 to 50 GPa. Moreover, the variations of Hirshfeld surfaces and corresponding fingerprint plots with pressure were determined. Subsequently, the effects of hydrostatic compression on ATO · DATr were discussed.