Probing structural adaptability in templated vanadium selenites

Adler, Philip D. F.; Xu, Rosalind J.; Olshansky, Jacob H.; Smith, Matthew D.; Elbert, Katherine C.; Yang, Yunwen; Ferrence, Gregory M.; Zeller, Mat­thias; Schrier, Joshua; Norquist, Alexander J.

doi:10.1016/j.poly.2015.11.038

Cited by 9 publications

(4 citation statements)

References 60 publications

(51 reference statements)

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“…As the goal is explanatory insights using a relatively small data set, we use an unpruned decision tree . We have previously used a similar approach to gain insights into factors governing structural adaptability of amine-templated metal oxides. , Inspection of the decision tree shown in Figure reveals the importance of two main aspects of crystallization in metal halide perovskitoids. First, nodes corresponding to the solvent choice indicate its importance to the reaction outcome, as shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

et al. 2022

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A spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal growth of metal halide perovskitoids. A computational analysis combining automated image capture and diffusion modeling enables the determination of the critical concentrations required for nucleation and crystal growth from a single experiment. Five different solvent systems and ten distinct organic ammonium iodide salts were investigated with lead iodide, from which nine previously unreported compounds were discovered. Automated image capture of the mother liquor and antisolvent vials was used to determine changes in solution meniscus positions and detect the nucleation event location. Matching the observations to a numerical solution of Fick’s second law diffusion model enables the calculation of reactant, solvent, and antisolvent concentrations at both the time and position of the first stable nucleation and crystal growth. A machine learning model was trained on the resulting data, and it reveals solvent- and amine-specific crystallization tendencies. Solvent systems that interact more weakly with dissolved lead species promote crystallization, while those with stronger interactions can prevent crystallization through increased solubilities. Organic amines that interact more strongly with inorganic components and exhibit greater rigidity are more likely to be incorporated into crystalline products.

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Section: Resultsmentioning

confidence: 99%

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

et al. 2022

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“…[23][24][25] The extraction of isosurfaces corresponding to particular interactions was performed using …”

Section: Non-covalent Interaction (Nci) Index Calculationsmentioning

confidence: 99%

Chiral and achiral copper(ii) complexes: structure, bonding and biological activities

et al. 2016

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“…38 We have previously used a similar approach to get insight into factors governing structural adaptability of amine-templated metal oxides. 39,40 Inspection of the decision tree shown in Figure 6 reveals the importance of two main aspects of crystallization in metal halide perovskites. First, nodes corresponding to solvent choice indicate its importance to reaction outcome, as shown in Five solvent systems are used in this study, ranging from GBL to DMF and finally to DMSO.…”

Section: Resultsmentioning

confidence: 99%

A spatiotemporal route to understanding metal halide perovskite crystallization

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Keesey

Zeile

et al. 2022

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A spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal growth of metal halide perovskites. A computational analysis combining automated image capture and diffusion modeling enables the determination of the critical concentrations required for nucleation and crystal growth from a single experiment. Five different solvent systems and ten distinct organic ammonium iodide salts were investigated with lead iodide, from which nine previously unreported compounds were discovered. Automated image capture of the mother liquor and antisolvent vials were used to determine changes in solution meniscus positions and detect nucleation event location. Matching the observations to a numerical solution of Fick’s second law diffusion model enables the calculation of reactant, solvent and antisolvent concentrations at both the time and position of the first stable nucleation and crystal growth. A machine learning model was trained on the resulting data reveals solvent- and amine-specific crystallization tendencies. Solvent systems that interact more weakly with dissolved lead species promote crystallization, while those with stronger interaction can prevent crystallization through increased solubilities. Organic amines that interact more strongly with inorganic components and exhibit greater rigidity are more likely to be incorporated into crystalline products.

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Probing structural adaptability in templated vanadium selenites

Cited by 9 publications

References 60 publications

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

Chiral and achiral copper(ii) complexes: structure, bonding and biological activities

A spatiotemporal route to understanding metal halide perovskite crystallization

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