Details

Autor(en) / Beteiligte

• Sagatov, Nursultan E.
• Gavryushkin, Pavel N.
• Bekker, Tatyana B.

Titel

Dynamic Disorder of [BO3] Groups in the LiBa12(BO3)7F4 and NaBa12(BO3)7F4 Crystals

Ist Teil von

• Journal of physical chemistry. C, 2024-10, Vol.128 (41), p.17703-17709

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Based on the ab initio molecular dynamic simulations, for LiBa12(BO3)7F4 and NaBa12(BO3)7F4, the transition into a dynamically disordered state was established. In LiBa12(BO3)7F4, the [BO3] groups and Li atoms located in the channels pass into the dynamically disordered state above ∼700 K. In NaBa12(BO3)7F4, the dynamic disorder of the [BO3] groups occurs at the lower temperature, ∼500 K. Na atoms, in contrast to Li atoms, do not pass into the dynamically disordered state at any temperature. It was shown that the dynamic disorder of the [BO3] groups increases the symmetry of the structure from ordered P42 bc to P42/mbc and I4/mcm.