Ba3(BO3)2: the first example of dynamic disorder in a borate crystal

Abstract

Based on ab initio molecular dynamic simulations, dynamic disorder of [BO₃] groups in the Ba₃(BO₃)₂ compound has been established. This is the first example of dynamic disorder in borates. It has been shown that static disorder of BO₃ groups in the Ba₃(BO₃)₂ crystals [Bekker et al., J. Am. Ceram. Soc., 2018, 101, 450] can be the result of quenching of dynamically disordered high-temperature modifications.