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

doi:10.1039/D2SC04522B

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 newspaper › Journal article › Research › peer-review

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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 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 language	English
Journal	Chemical Science
Volume	13
Issue	43
Pages (from-to)	12883-12891
Number of pages	9
ISSN	2041-6520
DOIs	https://doi.org/10.1039/D2SC04522B
Publication status	Published - 15 Oct 2022

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title = "Zr4+ solution structures from pair distribution function analysis",

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 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.",

author = "Magnus Kl{\o}ve and Christensen, {Rasmus Stubkj{\ae}r} and Nielsen, {Ida Gjerlevsen} and Sanna Sommer and J{\o}rgensen, {Mads Ry Vogel} and Ann-Christin Dippel and Iversen, {Bo Brummerstedt}",

year = "2022",

month = oct,

day = "15",

doi = "10.1039/D2SC04522B",

language = "English",

volume = "13",

pages = "12883--12891",

journal = "Chemical Science",

issn = "2041-6520",

publisher = "Royal Society of Chemistry",

number = "43",

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TY - JOUR

T1 - Zr4+ solution structures from pair distribution function analysis

AU - Kløve, Magnus

AU - Christensen, Rasmus Stubkjær

AU - Nielsen, Ida Gjerlevsen

AU - Sommer, Sanna

AU - Jørgensen, Mads Ry Vogel

AU - Dippel, Ann-Christin

AU - Iversen, Bo Brummerstedt

PY - 2022/10/15

Y1 - 2022/10/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85141533068&partnerID=8YFLogxK

U2 - 10.1039/D2SC04522B

DO - 10.1039/D2SC04522B

M3 - Journal article

SN - 2041-6520

VL - 13

SP - 12883

EP - 12891

JO - Chemical Science

JF - Chemical Science

IS - 43

ER -

Zr⁴⁺ solution structures from pair distribution function analysis

Abstract

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