The Crystal Structures of α- and β-F                         
                        2
                                                  Revisited

Sergei I. Ivlev; Antti J. Karttunen; Markus Hoelzel; Matthias Conrad; Florian Kraus

doi:10.1002/chem.201805298

The Crystal Structures of α- and β-F ₂ Revisited

Sergei I. Ivlev, Antti J. Karttunen, Markus Hoelzel, Matthias Conrad, Florian Kraus^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

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Abstract

The crystal structures of α-F ₂ and β-F ₂ have been reinvestigated using neutron powder diffraction. For the low-temperature phase α-F ₂ , which is stable below circa 45.6 K, the monoclinic space group C2/c with lattice parameters a=5.4780(12), b=3.2701(7), c=7.2651(17) Å, β=102.088(18)°, V=127.26(5) Å ³ , mS8, Z=4 at 10 K can now be confirmed. The structure model was significantly improved, allowed for the anisotropic refinement of the F atom, and an F−F bond length of 1.404(12) Å was obtained, which is in excellent agreement with spectroscopic data and high-level quantum chemical predictions. The high-temperature phase β-F ₂ , stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm (Formula presented.) n with the lattice parameter a=6.5314(15) Å, V=278.62(11) Å ³ , cP16, Z=8, at 48 K. β-F ₂ is isotypic to γ-O ₂ and δ-N ₂ . The centres of gravity of the F ₂ molecules are arranged like the atoms in the Cr ₃ Si structure type.

Original language	English
Pages (from-to)	3310-3317
Number of pages	8
Journal	Chemistry: A European Journal
Volume	25
Issue number	13
DOIs	https://doi.org/10.1002/chem.201805298
Publication status	Published - 1 Jan 2019
MoE publication type	A1 Journal article-refereed

Keywords

crystal structure
fluorine
neutron diffraction
quantum chemical calculations
FREQUENCIES
EXCITATION
TRIPLE
PERTURBATION
NEUTRON-DIFFRACTION
SINGLE-CRYSTAL
BASIS-SETS
SPECTRUM
MATRIX-ISOLATION
DERIVATIVES

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10.1002/chem.201805298

CHEM_Ivlev_at_al_The_crystal_structures_2019_Chemistry_A_European_JournalAccepted author manuscript, 1.07 MBLicence: Unspecified

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@article{5a82ba8431734ec588a7dd112b7486db,

title = "The Crystal Structures of α- and β-F 2 Revisited",

abstract = " The crystal structures of α-F 2 and β-F 2 have been reinvestigated using neutron powder diffraction. For the low-temperature phase α-F 2 , which is stable below circa 45.6 K, the monoclinic space group C2/c with lattice parameters a=5.4780(12), b=3.2701(7), c=7.2651(17) {\AA}, β=102.088(18)°, V=127.26(5) {\AA} 3 , mS8, Z=4 at 10 K can now be confirmed. The structure model was significantly improved, allowed for the anisotropic refinement of the F atom, and an F−F bond length of 1.404(12) {\AA} was obtained, which is in excellent agreement with spectroscopic data and high-level quantum chemical predictions. The high-temperature phase β-F 2 , stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm (Formula presented.) n with the lattice parameter a=6.5314(15) {\AA}, V=278.62(11) {\AA} 3 , cP16, Z=8, at 48 K. β-F 2 is isotypic to γ-O 2 and δ-N 2 . The centres of gravity of the F 2 molecules are arranged like the atoms in the Cr 3 Si structure type. ",

keywords = "crystal structure, fluorine, neutron diffraction, quantum chemical calculations, FREQUENCIES, EXCITATION, TRIPLE, PERTURBATION, NEUTRON-DIFFRACTION, SINGLE-CRYSTAL, BASIS-SETS, SPECTRUM, MATRIX-ISOLATION, DERIVATIVES",

author = "Ivlev, {Sergei I.} and Karttunen, {Antti J.} and Markus Hoelzel and Matthias Conrad and Florian Kraus",

year = "2019",

month = jan,

day = "1",

doi = "10.1002/chem.201805298",

language = "English",

volume = "25",

pages = "3310--3317",

journal = "Chemistry: A European Journal",

issn = "0947-6539",

publisher = "Wiley",

number = "13",

}

The Crystal Structures of α- and β-F ₂ Revisited. / Ivlev, Sergei I.; Karttunen, Antti J.; Hoelzel, Markus et al.
In: Chemistry: A European Journal, Vol. 25, No. 13, 01.01.2019, p. 3310-3317.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - The Crystal Structures of α- and β-F 2 Revisited

AU - Ivlev, Sergei I.

AU - Karttunen, Antti J.

AU - Hoelzel, Markus

AU - Conrad, Matthias

AU - Kraus, Florian

PY - 2019/1/1

Y1 - 2019/1/1

N2 - The crystal structures of α-F 2 and β-F 2 have been reinvestigated using neutron powder diffraction. For the low-temperature phase α-F 2 , which is stable below circa 45.6 K, the monoclinic space group C2/c with lattice parameters a=5.4780(12), b=3.2701(7), c=7.2651(17) Å, β=102.088(18)°, V=127.26(5) Å 3 , mS8, Z=4 at 10 K can now be confirmed. The structure model was significantly improved, allowed for the anisotropic refinement of the F atom, and an F−F bond length of 1.404(12) Å was obtained, which is in excellent agreement with spectroscopic data and high-level quantum chemical predictions. The high-temperature phase β-F 2 , stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm (Formula presented.) n with the lattice parameter a=6.5314(15) Å, V=278.62(11) Å 3 , cP16, Z=8, at 48 K. β-F 2 is isotypic to γ-O 2 and δ-N 2 . The centres of gravity of the F 2 molecules are arranged like the atoms in the Cr 3 Si structure type.

AB - The crystal structures of α-F 2 and β-F 2 have been reinvestigated using neutron powder diffraction. For the low-temperature phase α-F 2 , which is stable below circa 45.6 K, the monoclinic space group C2/c with lattice parameters a=5.4780(12), b=3.2701(7), c=7.2651(17) Å, β=102.088(18)°, V=127.26(5) Å 3 , mS8, Z=4 at 10 K can now be confirmed. The structure model was significantly improved, allowed for the anisotropic refinement of the F atom, and an F−F bond length of 1.404(12) Å was obtained, which is in excellent agreement with spectroscopic data and high-level quantum chemical predictions. The high-temperature phase β-F 2 , stable between circa 45.6 K and the melting point of 53.53 K, crystallizes in the cubic primitive space group Pm (Formula presented.) n with the lattice parameter a=6.5314(15) Å, V=278.62(11) Å 3 , cP16, Z=8, at 48 K. β-F 2 is isotypic to γ-O 2 and δ-N 2 . The centres of gravity of the F 2 molecules are arranged like the atoms in the Cr 3 Si structure type.

KW - crystal structure

KW - fluorine

KW - neutron diffraction

KW - quantum chemical calculations

KW - FREQUENCIES

KW - EXCITATION

KW - TRIPLE

KW - PERTURBATION

KW - NEUTRON-DIFFRACTION

KW - SINGLE-CRYSTAL

KW - BASIS-SETS

KW - SPECTRUM

KW - MATRIX-ISOLATION

KW - DERIVATIVES

UR - http://www.scopus.com/inward/record.url?scp=85061201482&partnerID=8YFLogxK

U2 - 10.1002/chem.201805298

DO - 10.1002/chem.201805298

M3 - Article

AN - SCOPUS:85061201482

SN - 0947-6539

VL - 25

SP - 3310

EP - 3317

JO - Chemistry: A European Journal

JF - Chemistry: A European Journal

IS - 13

ER -

The Crystal Structures of α- and β-F ₂ Revisited

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