Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn2F5and Mn3F8

Jascha Bandemehr; Fabian Zimmerhofer; Sergei I. Ivlev; Clemens Pietzonka; Kim Eklund; Antti J. Karttunen; Hubert Huppertz; Florian Kraus

doi:10.1021/acs.inorgchem.1c01833

Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn₂F₅and Mn₃F₈

Jascha Bandemehr, Fabian Zimmerhofer, Sergei I. Ivlev, Clemens Pietzonka, Kim Eklund, Antti J. Karttunen, Hubert Huppertz, Florian Kraus^*

^*Corresponding author for this work

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Abstract

We obtained single crystals of the binary mixed-valent fluorides Mn2F5 and Mn3F8 using a high-pressure/high-temperature approach. Mn2F5 crystallizes isotypic to CaCrF5 in the monoclinic space group C2/c (No. 15), with a = 8.7078(8) Å, b = 6.1473(6) Å, c = 7.7817(7) Å, β = 117.41(1)°, V = 369.80(6) Å3, Z = 4, and mC28 at T = 173 K. Mn3F8 crystallizes in the monoclinic space group P21 (No. 4) with a = 5.5253(2) Å, b = 4.8786(2) Å, c = 9.9124(4) Å, β = 92.608(2)°, V = 266.92(2) Å3, Z = 2, and mP22 at T = 183 K and presents a new structure type. Crystal-chemical reasoning, CHARDI calculations, and quantum-chemical calculations allowed for the assignment of the oxidation states of the Mn atoms. In both bulk compounds, MnF2 was present as an impurity, as evidenced by powder X-ray diffraction and IR and Raman spectroscopy.

Original language	English
Pages (from-to)	12651-12663
Number of pages	13
Journal	Inorganic Chemistry
Volume	60
Issue number	17
Early online date	25 Aug 2021
DOIs	https://doi.org/10.1021/acs.inorgchem.1c01833
Publication status	Published - 6 Sept 2021
MoE publication type	A1 Journal article-refereed

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CHEM_Bandemehr_et_al_Syntheses_and_Characterization_2021_Inorganic_ChemistryAccepted author manuscript, 1.62 MBLicence: Unspecified

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@article{92d5a112b6a7450a9dd234526858ea1f,

title = "Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn2F5and Mn3F8",

abstract = "We obtained single crystals of the binary mixed-valent fluorides Mn2F5 and Mn3F8 using a high-pressure/high-temperature approach. Mn2F5 crystallizes isotypic to CaCrF5 in the monoclinic space group C2/c (No. 15), with a = 8.7078(8) {\AA}, b = 6.1473(6) {\AA}, c = 7.7817(7) {\AA}, β = 117.41(1)°, V = 369.80(6) {\AA}3, Z = 4, and mC28 at T = 173 K. Mn3F8 crystallizes in the monoclinic space group P21 (No. 4) with a = 5.5253(2) {\AA}, b = 4.8786(2) {\AA}, c = 9.9124(4) {\AA}, β = 92.608(2)°, V = 266.92(2) {\AA}3, Z = 2, and mP22 at T = 183 K and presents a new structure type. Crystal-chemical reasoning, CHARDI calculations, and quantum-chemical calculations allowed for the assignment of the oxidation states of the Mn atoms. In both bulk compounds, MnF2 was present as an impurity, as evidenced by powder X-ray diffraction and IR and Raman spectroscopy. ",

author = "Jascha Bandemehr and Fabian Zimmerhofer and Ivlev, {Sergei I.} and Clemens Pietzonka and Kim Eklund and Karttunen, {Antti J.} and Hubert Huppertz and Florian Kraus",

note = "Publisher Copyright: {\textcopyright} 2021 American Chemical Society.",

year = "2021",

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doi = "10.1021/acs.inorgchem.1c01833",

language = "English",

volume = "60",

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T1 - Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn2F5and Mn3F8

AU - Bandemehr, Jascha

AU - Zimmerhofer, Fabian

AU - Ivlev, Sergei I.

AU - Pietzonka, Clemens

AU - Eklund, Kim

AU - Karttunen, Antti J.

AU - Huppertz, Hubert

AU - Kraus, Florian

PY - 2021/9/6

Y1 - 2021/9/6

N2 - We obtained single crystals of the binary mixed-valent fluorides Mn2F5 and Mn3F8 using a high-pressure/high-temperature approach. Mn2F5 crystallizes isotypic to CaCrF5 in the monoclinic space group C2/c (No. 15), with a = 8.7078(8) Å, b = 6.1473(6) Å, c = 7.7817(7) Å, β = 117.41(1)°, V = 369.80(6) Å3, Z = 4, and mC28 at T = 173 K. Mn3F8 crystallizes in the monoclinic space group P21 (No. 4) with a = 5.5253(2) Å, b = 4.8786(2) Å, c = 9.9124(4) Å, β = 92.608(2)°, V = 266.92(2) Å3, Z = 2, and mP22 at T = 183 K and presents a new structure type. Crystal-chemical reasoning, CHARDI calculations, and quantum-chemical calculations allowed for the assignment of the oxidation states of the Mn atoms. In both bulk compounds, MnF2 was present as an impurity, as evidenced by powder X-ray diffraction and IR and Raman spectroscopy.

AB - We obtained single crystals of the binary mixed-valent fluorides Mn2F5 and Mn3F8 using a high-pressure/high-temperature approach. Mn2F5 crystallizes isotypic to CaCrF5 in the monoclinic space group C2/c (No. 15), with a = 8.7078(8) Å, b = 6.1473(6) Å, c = 7.7817(7) Å, β = 117.41(1)°, V = 369.80(6) Å3, Z = 4, and mC28 at T = 173 K. Mn3F8 crystallizes in the monoclinic space group P21 (No. 4) with a = 5.5253(2) Å, b = 4.8786(2) Å, c = 9.9124(4) Å, β = 92.608(2)°, V = 266.92(2) Å3, Z = 2, and mP22 at T = 183 K and presents a new structure type. Crystal-chemical reasoning, CHARDI calculations, and quantum-chemical calculations allowed for the assignment of the oxidation states of the Mn atoms. In both bulk compounds, MnF2 was present as an impurity, as evidenced by powder X-ray diffraction and IR and Raman spectroscopy.

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U2 - 10.1021/acs.inorgchem.1c01833

DO - 10.1021/acs.inorgchem.1c01833

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JO - Inorganic Chemistry

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Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn₂F₅and Mn₃F₈

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CSD 2089883: Experimental Crystal Structure Determination

CSD 2089884: Experimental Crystal Structure Determination

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Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn2F5and Mn3F8

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CSD 2089883: Experimental Crystal Structure Determination

CSD 2089884: Experimental Crystal Structure Determination

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Syntheses and Characterization of the Mixed-Valent Manganese(II/III) Fluorides Mn₂F₅and Mn₃F₈