A structural search leads to the prediction of a novel alkaline earth nitride BeN4 containing a square planar N42− ring. This compound has a particular chemical bonding pattern giving it potential as a high-energy-density material. The P4/ nmm phase of BeN4 may be stable under ambient conditions, with a bandgap of 3.72 eV. It is predicted to have high thermodynamic and kinetic stability due to transfer of the outer-shell s electrons of the Be atom to the N4 cluster, with the outer-shell 2 p orbital accommodating the lone-pair electrons of N42−. The total of six π electrons is the most striking feature, indicating that the square planar N42− exhibits aromaticity. Under ambient conditions, BeN4 has a high energy density (3.924 kJ/g relative to Be3N2 and N2 gas), and its synthesis might be possible at pressures above 31.6 GPa.

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Scheelite ABO4-type solid electrolytes have attracted much attention for potential applications as oxygen ionic conductors of solid oxide fuel cells. Herein, a systematic study was carried out on the electrical transport properties of CdMoO4 under high pressure by impedance spectroscopy measurements and theoretical calculations. The sequence of structural phase transitions at pressures was determined as I41/ a → C2/ c → P21/ c by the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method. A pressure-induced conduction transition from mixed ionic–electronic to pure electronic conduction was observed. Below 25.6 GPa, O2− ions play a major role in the electrical transport process. The microscopic transport mechanism was analyzed with grain boundary energies and migration energy barriers. Above 26.9 GPa, the grain boundary response was weakened significantly after a pressure cycle, and the grain boundary conductivity increased by about three times due to pressure. These results provide guidelines for the optimization and application of scheelite ABO4-based oxygen ionic conductors in solid oxide fuel cells.