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Insights into oxygen migration in LaBaCo2O6-delta perovskites from in situ neutron powder diffraction and bond valence site energy calculations
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dc.contributor.author | Hesse, F | |
dc.contributor.author | da Silva, I | |
dc.contributor.author | Bos, JWG | |
dc.date.accessioned | 2023-07-12T14:30:07Z | |
dc.date.available | 2023-07-12T14:30:07Z | |
dc.date.issued | 2022-02-08 | |
dc.identifier | 289243562 | |
dc.identifier | ef6f30aa-8956-4fb1-9ad4-a1b38f52e447 | |
dc.identifier | 000763584500026 | |
dc.identifier | 35431436 | |
dc.identifier | 85124124453 | |
dc.identifier.citation | Hesse , F , da Silva , I & Bos , JWG 2022 , ' Insights into oxygen migration in LaBaCo 2 O 6 -delta perovskites from in situ neutron powder diffraction and bond valence site energy calculations ' , Chemistry of Materials , vol. 34 , no. 3 , pp. 1191-1202 . https://doi.org/10.1021/acs.chemmater.1c03726 | en |
dc.identifier.issn | 0897-4756 | |
dc.identifier.other | ORCID: /0000-0003-3947-2024/work/137915366 | |
dc.identifier.uri | https://hdl.handle.net/10023/27948 | |
dc.description | Funding: The EPSRC CRITICAT Centre for Doctoral Training (EP/ L016419/1) for a studentship for F.H. STFC for provision of beamtime at the ISIS Neutron and Muon Source (award RB1910262). | en |
dc.description.abstract | Layered cobalt oxide perovskites are important mixed ionic and electronic conductors. Here, we investigate LaBaCo2O6−δ using in situ neutron powder diffraction. This composition is unique because it can be prepared in cubic, layered, and vacancy-ordered forms. Thermogravimetric analysis and diffraction reveal that layered and disordered samples have near-identical oxygen cycling capacities. Migration barriers for oxide ion conduction calculated using the bond valence site energy approach vary from Eb ∼ 2.8 eV for the cubic perovskite to Eb ∼ 1.5 eV for 2D transport in the layered system. Vacancy-ordered superstructures were observed at low temperatures, 350–400 °C for δ = 0.25 and δ = 0.5. The vacancy ordering at δ = 0.5 is different from the widely reported structure and involves oxygen sites in both CoO2 and LaO planes. Vacancy ordering leads to the emergence of additional migration pathways with low-energy barriers, for example, 1D channels with Eb = 0.5 eV and 3D channels with Eb = 2.2 eV. The emergence of these channels is caused by the strong orthorhombic distortion of the crystal structure. These results demonstrate that there is potential scope to manipulate ionic transport in vacancy-ordered LnBaCo2O6−δ perovskites with reduced symmetry. | |
dc.format.extent | 12 | |
dc.format.extent | 7147326 | |
dc.language.iso | eng | |
dc.relation.ispartof | Chemistry of Materials | en |
dc.subject | QD Chemistry | en |
dc.subject | NDAS | en |
dc.subject | MCC | en |
dc.subject.lcc | QD | en |
dc.title | Insights into oxygen migration in LaBaCo2O6-delta perovskites from in situ neutron powder diffraction and bond valence site energy calculations | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.identifier.doi | https://doi.org/10.1021/acs.chemmater.1c03726 | |
dc.description.status | Peer reviewed | en |
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