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The crystal and defect structures of polar KBiNb2O7
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dc.contributor.author | Mallick, Subhadip | |
dc.contributor.author | Zhang, Weiguo | |
dc.contributor.author | Batuk, Maria | |
dc.contributor.author | Gibbs, Alexandra S. | |
dc.contributor.author | Hadermann, Joke | |
dc.contributor.author | Halasyamani, P. Shiv | |
dc.contributor.author | Hayward, Michael A. | |
dc.date.accessioned | 2022-05-12T12:30:11Z | |
dc.date.available | 2022-05-12T12:30:11Z | |
dc.date.issued | 2022-02-07 | |
dc.identifier | 279392888 | |
dc.identifier | 5be37076-1860-4912-acde-f32380a9d849 | |
dc.identifier | 85123969950 | |
dc.identifier | 35018920 | |
dc.identifier.citation | Mallick , S , Zhang , W , Batuk , M , Gibbs , A S , Hadermann , J , Halasyamani , P S & Hayward , M A 2022 , ' The crystal and defect structures of polar KBiNb 2 O 7 ' , Dalton Transactions , vol. 51 , no. 5 , pp. 1866-1873 . https://doi.org/10.1039/d1dt04064b | en |
dc.identifier.issn | 1477-9226 | |
dc.identifier.other | ORCID: /0000-0002-7012-1831/work/112711396 | |
dc.identifier.uri | https://hdl.handle.net/10023/25350 | |
dc.description | Funding: Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford/Warwick Solid State Chemistry BAG to probe composition-structure– property relationships in solids” (CY25166). Experiments at the ISIS pulsed neutron facility were supported by a beam time allocation from the STFC (RB 2000148). SM thanks Somerville College for an Oxford Ryniker Lloyd scholarship. ‘PSH and WZ thank the National Science Foundation (DMR-2002319) and Welch Foundation (Grant E-1457) for support. | en |
dc.description.abstract | KBiNb2O7 was prepared from RbBiNb2O7 by a sequence of cation exchange reactions which first convert RbBiNb2O7 to LiBiNb2O7, before KBiNb2O7 is formed by a further K-for-Li cation exchange. A combination of neutron, synchrotron X-ray and electron diffraction data reveal that KBiNb2O7 adopts a polar, layered, perovskite structure (space group A11m) in which the BiNb2O7 layers are stacked in a (0, ½, z) arrangement, with the K+ cations located in half of the available 10-coordinate interlayer cation sites. The inversion symmetry of the phase is broken by a large displacement of the Bi3+ cations parallel to the y-axis. HAADF-STEM images reveal that KBiNb2O7 exhibits frequent stacking faults which convert the (0, ½, z) layer stacking to (½, 0, z) stacking and vice versa, essentially switching the x- and y-axes of the material. By fitting the complex diffraction peak shape of the SXRD data collected from KBiNb2O7 it is estimated that each layer has approximately a 9% chance of being defective-a high level which is attributed to the lack of cooperative NbO6 tilting in the material, which limits the lattice strain associated with each fault. | |
dc.format.extent | 8 | |
dc.format.extent | 2633620 | |
dc.language.iso | eng | |
dc.relation.ispartof | Dalton Transactions | en |
dc.subject | QD Chemistry | en |
dc.subject | Inorganic Chemistry | en |
dc.subject | NDAS | en |
dc.subject.lcc | QD | en |
dc.title | The crystal and defect structures of polar KBiNb2O7 | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. Centre for Designer Quantum Materials | en |
dc.identifier.doi | 10.1039/d1dt04064b | |
dc.description.status | Peer reviewed | en |
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