TY - JOUR

T1 - Dynamic Disorder of [BO3] Groups in the LiBa12(BO3)7F4 and NaBa12(BO3)7F4 Crystals

AU - Sagatov, Nursultan E.

AU - Gavryushkin, Pavel N.

AU - Bekker, Tatyana B.

PY - 2024/10/17

Y1 - 2024/10/17

N2 - 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 P42bc to P42/mbc and I4/mcm.

AB - 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 P42bc to P42/mbc and I4/mcm.

UR - https://www.mendeley.com/catalogue/bfc75371-a456-3784-888a-a47c6a3e197c/

U2 - 10.1021/acs.jpcc.4c04835

DO - 10.1021/acs.jpcc.4c04835

M3 - Article

VL - 128

SP - 17703

EP - 17709

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 41

ER -