Cs[Cl3F10] : A Propeller-Shaped [Cl3F10]− Anion in a Peculiar A[5]B[5] Structure Type

Benjamin Scheibe; Antti J. Karttunen; Ulrich Müller; Florian Kraus

doi:10.1002/anie.202007019

Cs[Cl₃F₁₀] : A Propeller-Shaped [Cl₃F₁₀]⁻ Anion in a Peculiar A^[5]B^[5] Structure Type

Benjamin Scheibe, Antti J. Karttunen, Ulrich Müller, Florian Kraus^*

^*Corresponding author for this work

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Abstract

Reaction of CsF with ClF₃ leads to Cs[Cl₃F₁₀]. It contains a molecular, propeller-shaped [Cl₃F₁₀]⁻ anion with a central μ₃-F atom and three T-shaped ClF₃ molecules coordinated to it. This anion represents the first example of a heteropolyhalide anion of higher ClF₃ content than [ClF₄]⁻ and is the first Cl-containing interhalogen species with a μ-bridging F atom. The chemical bonds to the central μ₃-F atom are highly ionic and quite weak as the bond lengths within the coordinating XF₃ units (X = Cl, and also calculated for Br, I) are almost unchanged in comparison to free XF₃ molecules. Cs[Cl₃F₁₀] crystallizes in a very rarely observed A^[5]B^[5] structure type, where cations and anions are each pseudohexagonally close packed, and reside, each with coordination number five, in the trigonal bipyramidal voids of the other.

Original language	English
Pages (from-to)	18116-18119
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	59
Issue number	41
Early online date	30 Jun 2020
DOIs	https://doi.org/10.1002/anie.202007019
Publication status	Published - 5 Oct 2020
MoE publication type	A1 Journal article-refereed

Keywords

density functional theory calculations
fluorides
halogens
interhalogen compound
X-ray diffraction

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10.1002/anie.202007019

anie.202007019Final published version, 883 KBLicence: CC BY

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title = "Cs[Cl3F10] : A Propeller-Shaped [Cl3F10]− Anion in a Peculiar A[5]B[5] Structure Type",

abstract = "Reaction of CsF with ClF3 leads to Cs[Cl3F10]. It contains a molecular, propeller-shaped [Cl3F10]− anion with a central μ3-F atom and three T-shaped ClF3 molecules coordinated to it. This anion represents the first example of a heteropolyhalide anion of higher ClF3 content than [ClF4]− and is the first Cl-containing interhalogen species with a μ-bridging F atom. The chemical bonds to the central μ3-F atom are highly ionic and quite weak as the bond lengths within the coordinating XF3 units (X = Cl, and also calculated for Br, I) are almost unchanged in comparison to free XF3 molecules. Cs[Cl3F10] crystallizes in a very rarely observed A[5]B[5] structure type, where cations and anions are each pseudohexagonally close packed, and reside, each with coordination number five, in the trigonal bipyramidal voids of the other.",

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author = "Benjamin Scheibe and Karttunen, {Antti J.} and Ulrich M{\"u}ller and Florian Kraus",

year = "2020",

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AU - Scheibe, Benjamin

AU - Karttunen, Antti J.

AU - Müller, Ulrich

AU - Kraus, Florian

PY - 2020/10/5

Y1 - 2020/10/5

N2 - Reaction of CsF with ClF3 leads to Cs[Cl3F10]. It contains a molecular, propeller-shaped [Cl3F10]− anion with a central μ3-F atom and three T-shaped ClF3 molecules coordinated to it. This anion represents the first example of a heteropolyhalide anion of higher ClF3 content than [ClF4]− and is the first Cl-containing interhalogen species with a μ-bridging F atom. The chemical bonds to the central μ3-F atom are highly ionic and quite weak as the bond lengths within the coordinating XF3 units (X = Cl, and also calculated for Br, I) are almost unchanged in comparison to free XF3 molecules. Cs[Cl3F10] crystallizes in a very rarely observed A[5]B[5] structure type, where cations and anions are each pseudohexagonally close packed, and reside, each with coordination number five, in the trigonal bipyramidal voids of the other.

AB - Reaction of CsF with ClF3 leads to Cs[Cl3F10]. It contains a molecular, propeller-shaped [Cl3F10]− anion with a central μ3-F atom and three T-shaped ClF3 molecules coordinated to it. This anion represents the first example of a heteropolyhalide anion of higher ClF3 content than [ClF4]− and is the first Cl-containing interhalogen species with a μ-bridging F atom. The chemical bonds to the central μ3-F atom are highly ionic and quite weak as the bond lengths within the coordinating XF3 units (X = Cl, and also calculated for Br, I) are almost unchanged in comparison to free XF3 molecules. Cs[Cl3F10] crystallizes in a very rarely observed A[5]B[5] structure type, where cations and anions are each pseudohexagonally close packed, and reside, each with coordination number five, in the trigonal bipyramidal voids of the other.

KW - density functional theory calculations

KW - fluorides

KW - halogens

KW - interhalogen compound

KW - X-ray diffraction

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DO - 10.1002/anie.202007019

M3 - Article

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VL - 59

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EP - 18119

JO - Angewandte Chemie

JF - Angewandte Chemie

SN - 1433-7851

IS - 41

ER -

Cs[Cl₃F₁₀] : A Propeller-Shaped [Cl₃F₁₀]⁻ Anion in a Peculiar A^[5]B^[5] Structure Type

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