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.
N. E. Sagatov, P. N. Gavryushkin, T. B. Bekker and K. D. Litasov, Phys. Chem. Chem. Phys., 2022, 24, 16437 DOI: 10.1039/D2CP01846B
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