Ba 3 (BO 3 ) 2 : the first example of dynamic disorder in a borate crystal.
Nursultan E SagatovPavel N GavryushkinTatyana B BekkerKonstantin D LitasovPublished in: Physical chemistry chemical physics : PCCP (2022)
Based on ab initio molecular dynamic simulations, dynamic disorder of [BO 3 ] groups in the Ba 3 (BO 3 ) 2 compound has been established. This is the first example of dynamic disorder in borates. It has been shown that static disorder of BO 3 groups in the Ba 3 (BO 3 ) 2 crystals [Bekker et al., J. Am. Ceram. Soc. , 2018, 101, 450] can be the result of quenching of dynamically disordered high-temperature modifications.