Ba3(BO3)2: the first example of dynamic disorder in a borate crystal. Issue 27 (29th June 2022)

• Record Type: Journal Article
• Authors: Sagatov, Nursultan E.; Gavryushkin, Pavel N.; Bekker, Tatyana B.; Litasov, Konstantin D.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 27(2022)
• Page Start: 16437
• Page End: 16441
• Publication Date: 2022-06-29
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01846b
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.