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Interplay between the Reorientational Dynamics of the B(3)H(8)(–) Anion and the Structure in KB(3)H(8)
[Image: see text] The structure and reorientational dynamics of KB(3)H(8) were studied by using quasielastic and inelastic neutron scattering, Raman spectroscopy, first-principles calculations, differential scanning calorimetry, and in situ synchrotron radiation powder X-ray diffraction. The results...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023716/ https://www.ncbi.nlm.nih.gov/pubmed/33841604 http://dx.doi.org/10.1021/acs.jpcc.0c10186 |
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author | Andersson, M. S. Grinderslev, J. B. Chen, X.-M. Chen, X. Häussermann, U. Zhou, W. Jensen, T. R. Karlsson, M. Udovic, T. J. |
author_facet | Andersson, M. S. Grinderslev, J. B. Chen, X.-M. Chen, X. Häussermann, U. Zhou, W. Jensen, T. R. Karlsson, M. Udovic, T. J. |
author_sort | Andersson, M. S. |
collection | PubMed |
description | [Image: see text] The structure and reorientational dynamics of KB(3)H(8) were studied by using quasielastic and inelastic neutron scattering, Raman spectroscopy, first-principles calculations, differential scanning calorimetry, and in situ synchrotron radiation powder X-ray diffraction. The results reveal the existence of a previously unknown polymorph in between the α′- and β-polymorphs. Furthermore, it was found that the [B(3)H(8)](−) anion undergoes different reorientational motions in the three polymorphs α, α′, and β. In α-KB(3)H(8), the [B(3)H(8)](−) anion performs 3-fold rotations in the plane created by the three boron atoms, which changes to a 2-fold rotation around the C(2) symmetry axis of the [B(3)H(8)](−) anion upon transitioning to α′-KB(3)H(8). After transitioning to β-KB(3)H(8), the [B(3)H(8)](−) anion performs 4-fold rotations in the plane created by the three boron atoms, which indicates that the local structure of β-KB(3)H(8) deviates from the global cubic NaCl-type structure. The results also indicate that the high reorientational mobility of the [B(3)H(8)](−) anion facilitates the K(+) cation conductivity, since the 2-orders-of-magnitude increase in the anion reorientational mobility observed between 297 and 311 K coincides with a large increase in K(+) conductivity. |
format | Online Article Text |
id | pubmed-8023716 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-80237162021-04-07 Interplay between the Reorientational Dynamics of the B(3)H(8)(–) Anion and the Structure in KB(3)H(8) Andersson, M. S. Grinderslev, J. B. Chen, X.-M. Chen, X. Häussermann, U. Zhou, W. Jensen, T. R. Karlsson, M. Udovic, T. J. J Phys Chem C Nanomater Interfaces [Image: see text] The structure and reorientational dynamics of KB(3)H(8) were studied by using quasielastic and inelastic neutron scattering, Raman spectroscopy, first-principles calculations, differential scanning calorimetry, and in situ synchrotron radiation powder X-ray diffraction. The results reveal the existence of a previously unknown polymorph in between the α′- and β-polymorphs. Furthermore, it was found that the [B(3)H(8)](−) anion undergoes different reorientational motions in the three polymorphs α, α′, and β. In α-KB(3)H(8), the [B(3)H(8)](−) anion performs 3-fold rotations in the plane created by the three boron atoms, which changes to a 2-fold rotation around the C(2) symmetry axis of the [B(3)H(8)](−) anion upon transitioning to α′-KB(3)H(8). After transitioning to β-KB(3)H(8), the [B(3)H(8)](−) anion performs 4-fold rotations in the plane created by the three boron atoms, which indicates that the local structure of β-KB(3)H(8) deviates from the global cubic NaCl-type structure. The results also indicate that the high reorientational mobility of the [B(3)H(8)](−) anion facilitates the K(+) cation conductivity, since the 2-orders-of-magnitude increase in the anion reorientational mobility observed between 297 and 311 K coincides with a large increase in K(+) conductivity. American Chemical Society 2021-02-16 2021-02-25 /pmc/articles/PMC8023716/ /pubmed/33841604 http://dx.doi.org/10.1021/acs.jpcc.0c10186 Text en © 2021 American Chemical Society Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Andersson, M. S. Grinderslev, J. B. Chen, X.-M. Chen, X. Häussermann, U. Zhou, W. Jensen, T. R. Karlsson, M. Udovic, T. J. Interplay between the Reorientational Dynamics of the B(3)H(8)(–) Anion and the Structure in KB(3)H(8) |
title | Interplay between the Reorientational Dynamics of
the B(3)H(8)(–) Anion and the Structure
in KB(3)H(8) |
title_full | Interplay between the Reorientational Dynamics of
the B(3)H(8)(–) Anion and the Structure
in KB(3)H(8) |
title_fullStr | Interplay between the Reorientational Dynamics of
the B(3)H(8)(–) Anion and the Structure
in KB(3)H(8) |
title_full_unstemmed | Interplay between the Reorientational Dynamics of
the B(3)H(8)(–) Anion and the Structure
in KB(3)H(8) |
title_short | Interplay between the Reorientational Dynamics of
the B(3)H(8)(–) Anion and the Structure
in KB(3)H(8) |
title_sort | interplay between the reorientational dynamics of
the b(3)h(8)(–) anion and the structure
in kb(3)h(8) |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023716/ https://www.ncbi.nlm.nih.gov/pubmed/33841604 http://dx.doi.org/10.1021/acs.jpcc.0c10186 |
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