Zr4+ solution structures from pair distribution function analysis |
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| Authors: | Magnus Klø ve,Rasmus Stubkjæ r Christensen,Ida Gjerlevsen Nielsen,Sanna Sommer,Mads Ry Vogel Jø rgensen,Ann-Christin Dippel,Bo Brummerstedt Iversen |
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| Affiliation: | Center for Integrated Materials Research, Department of Chemistry, Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Langelandsgade 140, 8000 Aarhus C Denmark.; MAX IV Laboratory, Lund University, Fotongatan 2, 225 94 Lund Sweden ; Deutsches Elektronen-Synchrotron DESY, D-22607 Hamburg Germany |
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| Abstract: | The structures of metal ions in solution constitute essential information for obtaining chemical insight spanning from catalytic reaction mechanisms to formation of functional nanomaterials. Here, we explore Zr4+ solution structures using X-ray pair distribution function (PDF) analysis across pH (0–14), concentrations (0.1–1.5 M), solvents (water, methanol, ethanol, acetonitrile) and metal sources (ZrCl4, ZrOCl2·8H2O, ZrO(NO3)2·xH2O). In water, [Zr4(OH)8(OH2)16]8+-tetramers are predominant, while non-aqueous solvents contain monomeric complexes. The PDF analysis also reveals second sphere coordination of chloride counter ions to the aqueous tetramers. The results are reproducible across data measured at three different beamlines at the PETRA-III and MAX IV synchrotron light sources.Zr4+ solution structures have been determined using X-ray pair distribution function analysis across pH, concentrations, solvents and metal sources. |
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