Zr4+ solution structures from pair distribution function analysis

Magnus Kløve, Rasmus Stubkjær Christensen, Ida Gjerlevsen Nielsen, Sanna Sommer, Mads Ry Vogel Jørgensen, Ann-Christin Dippel, Bo Brummerstedt Iversen*

*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review


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 Zr 4+ 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 (ZrCl 4, ZrOCl 2·8H 2O, ZrO(NO 3) 2·xH 2O). In water, [Zr 4(OH) 8(OH 2) 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.

TidsskriftChemical Science
Sider (fra-til)12883-12891
Antal sider9
StatusUdgivet - okt. 2022


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