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 for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-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.

Original languageEnglish
JournalChemical Science
Pages (from-to)12883-12891
Number of pages9
Publication statusPublished - Oct 2022


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