Magnetic and crystal structure of copper(II) fluoride

Fischer, Peter; Hälg, W.; Schwarzenbach, D.; Gamsjäger, Heinz

doi:10.1016/s0022-3697(74)80182-4

Cited by 51 publications

(49 citation statements)

References 9 publications

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“…Due to the subtle competition between direct exchange and antiferromagnetic interactions ͑superexchange terms plus those arising from electronic correlation effects͒ between the sheets, these cations are weakly ferromagnetically ordered which is, in principle, in contradiction to experiments. 26 The present ab initio study suggests, however, that strong antiferromagnetic order between the sheets can be excluded. This point has been verified by accurate cluster model calculations and is the reason why the study of the antiferromagnetism within the periodic approach has been possible within a single unit cell.…”

Section: General Conclusioncontrasting

confidence: 56%

“…In the second possibility a ferromagnetic order within the chain is maintained and the system can be described by one crystallographic unit cell only, and the C i symmetry of the system is preserved. However, this second possibility is, in principle, in contradiction to the interpretation of neutron diffraction experiments 26 which suggests that the magnetic unit cell, corresponding to the P a 2 1 /c Shubnikov group, is the double of the crystallographic unit cell. Still, the magnitude of magnetic coupling within the chains can be effectively so small that in practice there will be no physical difference between studying the basic antiferromagnetism within the single or double crystallographic unit cell.…”

Section: Reasons For Looking At the Cuf 2 Magnetic 1d Couplingmentioning

confidence: 78%

“…One of the copper atoms being on the cell corner, the positions of the six atoms of the unit cell are entirely determined by the lattice parameters and the position of one fluorine atom. The experimentally determined structure parameters 26 have been used without modification, and are reported in Table I. The crystal structure was determined at several temperatures and we have chosen the parameters corresponding to 77.3 K, a temperature close to the Néel temperature of 69 K. 27 The CuF 2 structure is commonly described as a distorted rutile structure, a structure adopted by many transition-metal oxides and halides.…”

Section: The Cuf 2 Crystalmentioning

confidence: 99%

“…1, to form two-dimensional sheets or puckered layers as they are commonly denoted in the literature. 26 These layers, with Miller indices ͑100͒ are interconnected via the long, 2.302 Å, Cu-F bonds and, as each of the 1D chains, each individual layer forms a neutral and stoichiometric subunit of the entire CuF 2 crystal. In the rutile structure, space group P4 2 /mnm, these layers are also present and can be found by looking at the ͑101͒ planes of the crystal.…”

Section: The Cuf 2 Crystalmentioning

confidence: 99%

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Magnetic coupling in the weak ferromagnetCuF2

et al. 1999

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CuF 2 is known to be an antiferromagnetic compound with a weak ferromagnetism due to the anisotropy of its monoclinic unit cell ͑Dzialoshinsky-Moriya mechanism͒. We investigate the magnetic ordering of this compound by means of ab initio periodic unrestricted Hartree-Fock calculations and by cluster calculations which employ state-of-the-art configuration interaction expansions and modern density functional theory techniques. The combined use of periodic and cluster models permits us to firmly establish that the antiferromagnetic order arises from the coupling of one-dimensional subunits which themselves exhibit a very small ferromagnetic coupling between Cu neighbor cations. This magnetic order could be anticipated from the close correspondence between CuF 2 and rutile crystal structures. ͓S0163-1829͑99͒15301-3͔

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Section: General Conclusioncontrasting

confidence: 56%

Section: Reasons For Looking At the Cuf 2 Magnetic 1d Couplingmentioning

confidence: 78%

Section: The Cuf 2 Crystalmentioning

confidence: 99%

Section: The Cuf 2 Crystalmentioning

confidence: 99%

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Magnetic coupling in the weak ferromagnetCuF2

et al. 1999

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“…Neutron powder diffraction has been used to détermine the magnetic architectures in a diverse and extensive range of materials including ferromagnets such as CUF2, 44 PuD 225 , 45 and CsMnF 4 ; 4 * antiferromagnets, notably perovskite-related compositions such as CsCrCl 3 , 47 Ba 2 MnW0 6 , 48 Sr 2 Fe 2 0 5 , 49 and S^YRuCv 50 the cuprates La 2 Cu0 4 and YBa 2 Cu 3 0 6 , 51 and the 2-17 family of hard permanent magnets. Neutron powder diffraction has been used to détermine the magnetic architectures in a diverse and extensive range of materials including ferromagnets such as CUF2, 44 PuD 225 , 45 and CsMnF 4 ; 4 * antiferromagnets, notably perovskite-related compositions such as CsCrCl 3 , 47 Ba 2 MnW0 6 , 48 Sr 2 Fe 2 0 5 , 49 and S^YRuCv 50 the cuprates La 2 Cu0 4 and YBa 2 Cu 3 0 6 , 51 and the 2-17 family of hard permanent magnets.…”

Section: Magnetic Structuresmentioning

confidence: 99%

Neutron Powder Diffraction

Jorgensen¹,

Newsam²

1990

MRS Bull.

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For many classes of materials, neutron diffraction is the best way to obtain detailed atomic-level structural information. Diffraction experiments on single crystals provide the most precise data, but sufficiently large specimens (>0.1–0.5 mm3) are often not available. Steady development of instrumentation and data analysis techniques, however, has now made it possible to obtain comparably precise structural information from neutron diffraction experiments on powder samples. Such studies have played a prominent role in solid state physics, chemistry, and materials science in recent years. The special capabilities that have contributed to the success of this technique include atomic cross sections that are often favorable for a particular structural problem, high neutron penetrating power, the excellent resolution achieved with state-of-the-art diffractometers, and steadily advancing analysis techniques that facilitate obtaining structural information from a diverse range of polycrystalline materials.As Axe, Pynn, and Hayter note in their introductory article in this issue of the MRS BULLETIN, atomic scattering cross sections for neutrons are not simply a function of atomic number, as is the case for x-rays. The scattering is predominantly from the nuclei (thus avoiding the form factor diminution observed for x-ray scattering), and coherent neutron scattering cross sections can, generally, be as large for light atoms as for heavy atoms. Light atoms, such as hydrogen (deuterium), oxygen, nitrogen, carbon, or lithium, can therefore be located in the presence of heavier atoms. This advantage has led to the widespread use of neutron powder diffraction for studing metal hydrides and, more recently, oxide superconductors.

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Novel Synthesis of Anhydrous and Hydroxylated CuF₂ Nanoparticles and Their Potential for Lithium Ion Batteries

Krahl

Winkelmann

Martin

et al. 2018

Chemistry A European J

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Anhydrous nanoscopic CuF is synthesized from alkoxides Cu(OR) (R=Me, tBu) by their reaction either in pure liquid HF at -70 °C, or under solvothermal conditions at 150 °C using excess HF and THF as solvent. Depending on the synthesis method, nanoparticles of sizes between 10 and 100 nm are obtained. The compound is highly hygroscopic and forms different hydrolysis products under moist air, namely CuF ⋅2 H O, Cu (OH)F , and Cu(OH)F, of which only the latter is stable at room temperature. CuF exhibits an electrochemical plateau at a potential of ≈2.7 V when cycled versus Li in half cell Li-ion batteries, which is attributed to a non-reversible conversion mechanism. The cell capacity in the first cycle depends on the particle size, being 468 mAh g for ≈8 nm crystallite diameter, and 353 mAh g for ≈12 nm crystallite diameter, referred to CuF . However, such a high capacity cannot be sustained for several cycles and the capacity rapidly fades out. The cell voltage decreases to ≈2.0 V for CuF ⋅2 H O, Cu (OH)F , and Cu(OH)F. As all the compounds studied in this work show irreversible conversion reactions, it can be concluded that copper-based fluorides are unsuitable for Li-ion battery applications.

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Magnetic and crystal structure of copper(II) fluoride

Cited by 51 publications

References 9 publications

Magnetic coupling in the weak ferromagnetCuF2

Magnetic coupling in the weak ferromagnetCuF2

Neutron Powder Diffraction

Novel Synthesis of Anhydrous and Hydroxylated CuF₂ Nanoparticles and Their Potential for Lithium Ion Batteries

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Magnetic and crystal structure of copper(II) fluoride

Cited by 51 publications

References 9 publications

Magnetic coupling in the weak ferromagnetCuF2

Magnetic coupling in the weak ferromagnetCuF2

Neutron Powder Diffraction

Novel Synthesis of Anhydrous and Hydroxylated CuF2 Nanoparticles and Their Potential for Lithium Ion Batteries

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Product

Resources

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Novel Synthesis of Anhydrous and Hydroxylated CuF₂ Nanoparticles and Their Potential for Lithium Ion Batteries