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Zr4+ solution structures from pair distribution function analysis

Kløve, Magnus ; Christensen, Rasmus Stubkjær ; Nielsen, Ida Gjerlevsen ; Sommer, Sanna ; Jørgensen, Mads Ry Vogel LU orcid ; Dippel, Ann Christin and Iversen, Bo Brummerstedt (2022) In Chemical Science 4.
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... (More)

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.

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organization
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type
Contribution to journal
publication status
published
subject
in
Chemical Science
volume
4
publisher
Royal Society of Chemistry
external identifiers
  • pmid:36519061
  • scopus:85141533068
ISSN
2041-6520
DOI
10.1039/d2sc04522b
language
English
LU publication?
yes
id
425c35ad-81be-41fd-ad86-538898ed8acc
date added to LUP
2022-12-23 09:30:29
date last changed
2024-04-16 19:04:32
@article{425c35ad-81be-41fd-ad86-538898ed8acc,
  abstract     = {{<p>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<sup>4+</sup> 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<sub>4</sub>, ZrOCl<sub>2</sub>·8H<sub>2</sub>O, ZrO(NO<sub>3</sub>)<sub>2</sub>·xH<sub>2</sub>O). In water, [Zr<sub>4</sub>(OH)<sub>8</sub>(OH<sub>2</sub>)<sub>16</sub>]<sup>8+</sup>-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.</p>}},
  author       = {{Kløve, Magnus and Christensen, Rasmus Stubkjær and Nielsen, Ida Gjerlevsen and Sommer, Sanna and Jørgensen, Mads Ry Vogel and Dippel, Ann Christin and Iversen, Bo Brummerstedt}},
  issn         = {{2041-6520}},
  language     = {{eng}},
  month        = {{10}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Chemical Science}},
  title        = {{Zr<sup>4+</sup> solution structures from pair distribution function analysis}},
  url          = {{http://dx.doi.org/10.1039/d2sc04522b}},
  doi          = {{10.1039/d2sc04522b}},
  volume       = {{4}},
  year         = {{2022}},
}