Automated electron diffraction tomography – development and applications

Kolb, Ute; Krysiak, Yaşar; Plana-Ruiz, Sergi

doi:10.1107/s2052520619006711

Cited by 40 publications

(39 citation statements)

References 93 publications

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“…The given uncertainties should be considered as rough estimates. Inelastic scattering, an insufficiently sensitive detector and thus difficulties in the background correction do not allow a more precise disorder analysis of this material yet (Kolb et al, 2019). It is worth mentioning that polymorph III has not been taken into account for the disorder simulations presented here, since these subtleties are not yet distinguishable from 3D ED data at the time of writing.…”

Section: All Layersmentioning

confidence: 97%

“…Nevertheless, the integrated zone image (Fig. S9) was reconstructed with the Matlab-based script diffuse_extractor (Kolb et al, 2019) and the extracted zone shows diffuse scattering along the 00l reflections.…”

Section: Disorder Analysis Of Rub-5mentioning

confidence: 99%

“…The determination of the absolute amount of layer (p y ) (the lower correlation matrix listed in Table 3) was used to avoid all stacking events apart from + and + . The 00l reflections (l from 2.5 to 6.5) were chosen for a comparison of experimental and simulated diffuse scattering using the script diffuse_compare (Kolb et al, 2019). Whenever an or layer is stacked on a layer, the stacking distance is increased (see Table 2) due to the missing connection through the layers.…”

Section: Disorder Analysis Of Rub-5mentioning

confidence: 99%

“…Regardless of the acquisition method used, dedicated programs such as eADT (former ADT3D), PETS, RED and EDT-PROCESS (Kolb et al, 2019;Palatinus, 2011;Wan et al, 2013;Oleynikov, 2011;Gemmi & Oleynikov, 2013) are employed to reconstruct the 3D reciprocal lattice, which allows the determination of cell parameters, the space group and furthermore the extraction of intensities suitable for structure solution by direct methods, charge flipping or simulated annealing in analogy to X-ray diffraction experiments. The ability to also reconstruct the raw diffraction pattern into 3D data simplifies the interpretation of disorder, phase mixtures and twinning (Kolb et al, 2011(Kolb et al, , 2019Su et al, 2014;Cichocka et al, 2018;Mayorga-Martinez et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

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New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy

Krysiak

Marler

Barton

et al. 2020

IUCrJ

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This study made use of a recently developed combination of advanced methods to reveal the atomic structure of a disordered nanocrystalline zeolite using exit wave reconstruction, automated diffraction tomography, disorder modelling and diffraction pattern simulation. By applying these methods, it was possible to determine the so far unknown structures of the hydrous layer silicate RUB-6 and the related zeolite-like material RUB-5. The structures of RUB-5 and RUB-6 contain the same dense layer-like building units (LLBUs). In the case of RUB-5, these building units are interconnected via additional SiO4/2 tetrahedra, giving rise to a framework structure with a 2D pore system consisting of intersecting 8-ring channels. In contrast, RUB-6 contains these LLBUs as separate silicate layers terminated by silanol/siloxy groups. Both RUB-6 and RUB-5 show stacking disorder with intergrowths of different polymorphs. The unique structure of RUB-6, together with the possibility for an interlayer expansion reaction to form RUB-5, make it a promising candidate for interlayer expansion with various metal sources to include catalytically active reaction centres.

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Section: All Layersmentioning

confidence: 97%

Section: Disorder Analysis Of Rub-5mentioning

confidence: 99%

Section: Disorder Analysis Of Rub-5mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy

Krysiak

Marler

Barton

et al. 2020

IUCrJ

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“…9). A detailed description of this method is given by Kolb, Krysiak & Plana-Ruiz (2019), which is included in the special issue on electron crystallography published in Acta Crystallographica Section B (Hadermann & Palatinus, 2019).…”

Section: Quantitative Treatment Of Disordermentioning

confidence: 99%

Structure analysis of materials at the order–disorder borderline using three-dimensional electron diffraction

Mugnaioli

Gorelik

2019

Acta Crystallogr Sect B

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Diffuse scattering, observed as intensity distribution between the Bragg peaks, is associated with deviations from the average crystal structure, generally referred to as disorder. In many cases crystal defects are seen as unwanted perturbations of the periodic structure and therefore they are often ignored. Yet, when it comes to the structure analysis of nano-volumes, what electron crystallography is designed for, the significance of defects increases. Twinning and polytypic sequences are other perturbations from ideal crystal structure that are also commonly observed in nanocrystals. Here we present an overview of defect types and review some of the most prominent studies published on the analysis of defective nanocrystalline structures by means of three-dimensional electron diffraction.

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Design of Active Defects in Semiconductors: 3D Electron Diffraction Revealed Novel Organometallic Lead Bromide Phases Containing Ferrocene as Redox Switches

Fillafer

Kuper

Schaate

et al. 2022

Adv Funct Materials

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Once the optical, electronic, or photocatalytic properties of a semiconductor are set by adjusting composition, crystal phase, and morphology, one cannot change them anymore, respectively, on demand. Materials enabling postsynthetic and reversible switching of features such as absorption coefficient, bandgap, or charge carrier dynamics are highly desired. Hybrid perovskites facilitate exceptional possibilities for progress in the field of smart semiconductors because active organic molecules become an integral constituent of the crystalline structure. This paper reports the integration of ferrocene ligands into semiconducting 2D phases based on lead bromide. The complex crystal structures of the resulting, novel ferrovskite (≃ ferrocene perovskite) phases are determined by 3D electron diffraction. The ferrocene ligands exhibit strong structure‐directing effects on the 2D hybrid phases, which is why the formation of exotic types of face‐ and edge‐sharing lead bromide octahedra is observed. The bandgap of the materials ranges from 3.06 up to 3.51 eV, depending on the connectivity of the octahedra. By deploying the redox features of ferrocene, one can create defect states or even a defect band leading to control over the direction of exciton migration and energy transport in the semiconductor, enabling fluorescence via indirect to direct gap transition.

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Automated electron diffraction tomography – development and applications

Cited by 40 publications

References 93 publications

New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy

New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy

Structure analysis of materials at the order–disorder borderline using three-dimensional electron diffraction

Design of Active Defects in Semiconductors: 3D Electron Diffraction Revealed Novel Organometallic Lead Bromide Phases Containing Ferrocene as Redox Switches

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