Ba3(BO3)2: the first example of dynamic disorder in a borate crystal

Sagatov, Nursultan E.; Gavryushkin, Pavel N.; Bekker, T. B.; Litasov, Konstantin D.

doi:10.1039/d2cp01846b

Cited by 3 publications

(1 citation statement)

References 25 publications

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“…It was shown that borates expand sharply anisotropically up to negative areas [18,23]. For the last decade, an overall interest in thermal expansion studies increased sharply [24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

Thermal Expansion of Alkaline-Earth Borates

Bubnova,

Yukhno,

Krzhizhanovskaya

et al. 2024

Preprint

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Thermal expansion of four alkaline-earth borates, namely Ca3B2O6 (0D), CaB2O4 (1D), Sr3B14O24 (2D) and CaB4O7 (3D), have been studied by in situ high-temperature powder X-ray diffraction (HTXRD). Strong anisotropy of thermal expansion is observed for the structures of Ca3B2O6 (0D) and CaB2O4 (1D) built up from BO3 triangles only: these borates exhibit the maximal expansion perpendicular to the BO3 plane, i.e. along the direction of weaker bonding in the crystal structure. Layered Sr3B14O24 (2D) and framework CaB4O7 (3D) built up from various B-O groups expand less anisotropically. Thermal properties of the studied compounds compared to the other alka-line-earth borates are summarized depending on the selected structural characteristics like anion dimensionality, residual charge per one polyhedron (BO3 BO4), cationic size, and structural com-plexity. For the first time these dependencies were established as an average for both types of polyhedra (triangle and tetrahedron) occurring in the same structure at the same time. The most common trends were identified for : (i) Melting temperature decreases as the dimensionality of the borate polyanion, and more precisely, as the residual charge per one polyhedron (triangle or tetrahedron) decreases; (ii) volumetric expansion decreases while the degree of anisotropy in-creases weakly when the residual charge decreases; (iii)both trends (i) and (ii) are most steady within borates built by the triangles only, while the borates built by both triangles and tetrahedra show a larger scatter in values.

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Section: Introductionmentioning

confidence: 99%

Thermal Expansion of Alkaline-Earth Borates

Bubnova,

Yukhno,

Krzhizhanovskaya

et al. 2024

Preprint

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

Sagatov,

Gavryushkin,

Bekker

2024

J. Phys. Chem. C

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Based on the ab initio molecular dynamic simulations, for LiBa 12 (BO 3 ) 7 F 4 and NaBa 12 (BO 3 ) 7 F 4 , the transition into a dynamically disordered state was established. In LiBa 12 (BO 3 ) 7 F 4 , the [BO 3 ] groups and Li atoms located in the channels pass into the dynamically disordered state above ∼700 K. In NaBa 12 (BO 3 ) 7 F 4 , the dynamic disorder of the [BO 3 ] 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 [BO 3 ] groups increases the symmetry of the structure from ordered P4 2 bc to P4 2 /mbc and I4/ mcm.

show abstract

Thermal Expansion of Alkaline-Earth Borates

Bubnova,

Yukhno,

Krzhizhanovskaya

et al. 2024

Crystals

View full text Add to dashboard Cite

The thermal expansion of four alkaline-earth borates, namely Ca3B2O6 (0D), CaB2O4 (1D), Sr3B14O24 (2D) and CaB4O7 (3D), has been studied by in situ high-temperature powder X-ray diffraction (HTXRD). Strong anisotropy of thermal expansion is observed for the structures of Ca3B2O6 (0D) and CaB2O4 (1D) built up from BO3 triangles only; these borates exhibit maximal expansion perpendicular to the BO3 plane, i.e., along the direction of weaker bonding in the crystal structure. Layered Sr3B14O24 (2D) and framework CaB4O7 (3D) built up from various B–O groups expand less anisotropically. The thermal properties of the studied compounds compared to the other alkaline-earth borates are summarized depending on the selected structural characteristics like anion dimensionality, residual charge per one polyhedron (BO3 BO4), cationic size and charge, and structural complexity. For the first time, these dependencies are established as an average for both types of polyhedra (triangle and tetrahedron) occurring in the same structure at the same time. The most common trends identified from these studies are as follows: (i) melting temperature decreases with the dimensionality of the borate polyanion, and more precisely, as the residual charge per one polyhedron (triangle or tetrahedron) decreases; (ii) volumetric expansion decreases while the degree of anisotropy increases weakly when the residual charge decreases; (iii) both trends (i) and (ii) are most steady within borates built by triangles only, while borates built by both triangles and tetrahedra show more scattered values.

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Ba₃(BO₃)₂: the first example of dynamic disorder in a borate crystal

Abstract: Based on ab initio molecular dynamic simulations the dynamic disordering of [BO3] groups in the Ba3(BO3)2 compound has been established. This is the first example of dynamic disordering in borates....

Cited by 3 publications

References 25 publications

Thermal Expansion of Alkaline-Earth Borates

Thermal Expansion of Alkaline-Earth Borates

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

Thermal Expansion of Alkaline-Earth Borates

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Ba3(BO3)2: the first example of dynamic disorder in a borate crystal

Abstract: Based on ab initio molecular dynamic simulations the dynamic disordering of [BO3] groups in the Ba3(BO3)2 compound has been established. This is the first example of dynamic disordering in borates....

Cited by 3 publications

References 25 publications

Thermal Expansion of Alkaline-Earth Borates

Thermal Expansion of Alkaline-Earth Borates

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

Thermal Expansion of Alkaline-Earth Borates

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Ba₃(BO₃)₂: the first example of dynamic disorder in a borate crystal

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