Raman spectra of crystalline and molten GdCl3

Zakirýanova, Irina D.; Salyulev, A. B.

doi:10.1134/s0036029510020072

Cited by 10 publications

(9 citation statements)

References 10 publications

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“…Noticeably, these histograms prove a framework structure as an attribute of the GdCl 3 and GdBr 3 melts, while the GdI 3 melt demonstrates only a faint resemblance. In this manner, our study uncovers a framework‐like structure of molten GdCl 3 at an atomistic level, which was surmised in the past, experimentally, by means of Raman spectroscopy for a pure GdCl 3 melt, molten mixtures GdCl 3 ‐KCl,, and molten mixtures GdBr 3 ‐KBr …”

Section: Resultssupporting

confidence: 67%

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

Deepak

Enyashin

2016

Israel Journal of Chemistry

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The structure of the molten salts GdX3, where X denotes Cl, Br, or I, and the kinetics of their penetration into WS2 nanotubes were investigated using molecular dynamics simulations. The GdCl3 and GdBr3 melts are found to comprise an amorphous framework structure with substantial intermediate‐range ordering, as manifested by pair distribution, and angle‐resolved pair‐pair distribution functions associated with cationic correlations. In contrast, the GdI3 melt is a liquid with short‐range cationic ordering. These structural peculiarities cause dramatically different mobility of Gd cations among pure GdX3 melts and explain the relative difference in the capillary activity of WS2 nanotubes regarding the melts, as observed in preliminary experiments. Extended MD simulations of GdCl3 dissolved in molten KCl predict the total degradation of the GdCl3 framework structure below 40 mol %, although no essential uptake of Gd cations by the WS2 nanotube is observed, due to more progressive diffusion of K cations. Our theory suggests that, among the considered halides, only the GdI3 compound is suitable for Gd encapsulation into WS2 nanotubes employing the capillary technique.

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Section: Resultssupporting

confidence: 67%

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

Deepak

Enyashin

2016

Israel Journal of Chemistry

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“…184,187,188 All the spectra of studied RCl 3 present similar features with the 4 characteristic bands (P 1 , P 2 , D 1 and D 2 ) and have been interpreted with the distorted and connected octahedra. 189 In the course of the results on LaCl 3 and YCl 3 , ND and MD show that the liquid structure goes from the one of pure LaCl 3 to the one of pure YCl 3 but not in a progressive way. Hence, from Dy the structure factor are very similar.…”

Section: Iii31 Rare Earth Metal Halidesmentioning

confidence: 96%

Studies of the local structures of molten metal halides

Rollet

Salanne

2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem.

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This review covers the local structure of molten metal halide, where a somewhat wide definition of ''local structure'' is employed, i.e. from the first shell of interacting neighbours up to correlations arising at the nanometer length scale. These particular liquids are indeed strongly organized at unusually long distances due to the predominance of coulombic interactions. Many of them are also characterized by the formation of intermediate range ordering. It is therefore impossible to describe the local structure of these liquids omitting this longer-ranged correlation. Finally, a deeper attention is given to the systems on which recent progresses have been made in the last decade, as for instance molten fluorides and rare earth halides.

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“…The unit cell contains two formula units. , U 3+ is 9-fold coordinated to Cl – , creating the [UCl 9 ] polyhedron with a tricapped trigonal prismatic geometry (Figure ). Factor group analysis of this space group predicts the occurrence of six Raman-active bands, Γ Raman = 2A g + E g + 3E 2g . While the A g mode corresponds to the motion of Cl – in the ab- plane of the structure (Figure a), the E 1g mode corresponds to the Cl – motion out of the ab -plane along the c -axis (Figure b) .…”

Section: Resultsmentioning

confidence: 99%

“…One of these relationships would be looking at how the frequency of the Raman band changes across isostructural LnCl 3 and AnCl 3 . As Raman spectroscopy is a type of vibrational spectroscopy, the positions of the vibrational bands are sensitive to changes in the reduced mass (μ) and bond length. ,, Plotting the published vibrational band positions ,,− of the LnCl 3 and AnCl 3 compounds against either the ionic radii (Figure a) or μ (Figure b) of the trivalent f-metal center in a 9-fold coordination environment allows for determination of any systematic trend. , …”

Section: Discussionmentioning

confidence: 99%

In Situ High-Temperature Raman Spectroscopy of UCl₃: A Combined Experimental and Theoretical Study

Strzelecki,

Wang,

Hickam

et al. 2023

Inorg. Chem.

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Uranium trichloride (UCl 3 ) has received growing interest for its use in uranium-fueled molten salt reactors and in the pyrochemical processing of used fuel. In this paper, we report for the first time the experimentally determined Raman spectra of UCl 3 , at both ambient condition and in situ high temperatures up to 871 K. The frequencies of five of the Raman-active vibrational modes (v i ) of UCl 3 exhibit a negative temperature derivative ((∂ν i / ∂T) P ) with increasing temperature. This red-shift behavior is likely due to the elongation of U−Cl bonds. The average isobaric mode Gruneisen parameter (γ iP = 0.91 ± 0.02) of UCl 3 was determined through use of the coefficient of thermal expansion published in Vogel et al. (2021) and the (∂ν i /∂T) P values determined in this study. These results are in general agreement with those calculated here by density functional theory (DFT+U). Finally, a comparison of the ambient band positions of UCl 3 to those of isostructural lanthanide (La−Eu) and actinide chlorides (Am−Cf) has been made.

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Raman spectra of crystalline and molten GdCl3

Cited by 10 publications

References 10 publications

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

Studies of the local structures of molten metal halides

In Situ High-Temperature Raman Spectroscopy of UCl₃: A Combined Experimental and Theoretical Study

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Raman spectra of crystalline and molten GdCl3

Cited by 10 publications

References 10 publications

Capillary Imbibition of Gadolinium Halides into WS2 Nanotubes: a Molecular Dynamics View

Capillary Imbibition of Gadolinium Halides into WS2 Nanotubes: a Molecular Dynamics View

Studies of the local structures of molten metal halides

In Situ High-Temperature Raman Spectroscopy of UCl3: A Combined Experimental and Theoretical Study

Contact Info

Product

Resources

About

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

Capillary Imbibition of Gadolinium Halides into WS₂ Nanotubes: a Molecular Dynamics View

In Situ High-Temperature Raman Spectroscopy of UCl₃: A Combined Experimental and Theoretical Study