Dynamic Disorder\nof [BO<sub>3</sub>] Groups in the\nLiBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</sub>F<sub>4</sub> and NaBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</

Based on the ab initio molecular dynamic simulations,\nfor LiBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</sub>F<sub>4</sub> and\nNaBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</sub>F<sub>4</sub>, the transition\ninto a\ndynamically disordered state was established. In LiBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</sub>F<sub>4</sub>, the [BO<sub>3</sub>] groups\nand Li atoms located in the channels pass into the dynamically disordered\nstate above ∼700 K. In NaBa<sub>12</sub>(BO<sub>3</sub>)<sub>7</sub>F<sub>4</sub>, the dynamic disorder of the [BO<sub>3</sub>] groups occurs at the lower temperature, ∼500 K. Na atoms,\nin contrast to Li atoms, do not pass into the dynamically disordered\nstate at any temperature. It was shown that the dynamic disorder of\nthe [BO<sub>3</sub>] groups increases the symmetry of the structure\nfrom ordered <i>P</i>4<sub>2</sub><i>bc</i> to <i>P</i>4<sub>2</sub>/<i>mbc</i> and <i>I</i>4/<i>mcm</i>.

Publication Details

Journal
Figshare
Published
2024-10-02
DOI
https://doi.org/10.1021/acs.jpcc.4c04835.s001
Primary Topic
Crystal Structures and Properties
Type
article
Field-Weighted Citation Impact
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article

Dynamic Disorder\nof [BO3] Groups in the\nLiBa12(BO3)7F4 and NaBa12(BO3)7</

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Crystal Structures and Properties
article

Dynamic Disorder\nof [BO3] Groups in the\nLiBa12(BO3)7F4 and NaBa12(BO3)7</

article en

Abstract

Based on the ab initio molecular dynamic simulations,\nfor LiBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt; and\nNaBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt;, the transition\ninto a\ndynamically disordered state was established. In LiBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt;, the [BO&lt;sub&gt;3&lt;/sub&gt;] groups\nand Li atoms located in the channels pass into the dynamically disordered\nstate above ∼700 K. In NaBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt;, the dynamic disorder of the [BO&lt;sub&gt;3&lt;/sub&gt;] groups occurs at the lower temperature, ∼500 K. Na atoms,\nin contrast to Li atoms, do not pass into the dynamically disordered\nstate at any temperature. It was shown that the dynamic disorder of\nthe [BO&lt;sub&gt;3&lt;/sub&gt;] groups increases the symmetry of the structure\nfrom ordered &lt;i&gt;P&lt;/i&gt;4&lt;sub&gt;2&lt;/sub&gt;&lt;i&gt;bc&lt;/i&gt; to &lt;i&gt;P&lt;/i&gt;4&lt;sub&gt;2&lt;/sub&gt;/&lt;i&gt;mbc&lt;/i&gt; and &lt;i&gt;I&lt;/i&gt;4/&lt;i&gt;mcm&lt;/i&gt;.

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Crystal Structures and Properties
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Dynamic Disorder\nof [BO&lt;sub&gt;3&lt;/sub&gt;] Groups in the\nLiBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/sub&gt;F&lt;sub&gt;4&lt;/sub&gt; and NaBa&lt;sub&gt;12&lt;/sub&gt;(BO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;7&lt;/ · Figshare (2024) | TGRS Research Map | TGRS