Technical aspects of EXAFS data analysis using Artemis software

Husain, Halimah; Sulthonul, M.; Hariyanto, B; Cholsuk, Chanakan; Pratapa, Suminar

doi:10.1016/j.matpr.2020.11.530

Cited by 7 publications

(3 citation statements)

References 8 publications

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“…Materials for these measurements were procured from Alfa Aesar. Measured XAS spectra are normalized and converted to k-space by using ATHENA while the k 2 -weighted EXAFS data is simulated using ARTEMIS (Ravel & Newville, 2005;Husain et al, 2021).…”

Section: Methodsmentioning

confidence: 99%

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

Singh

Nandy

Chae

et al. 2022

Prabha Materials Science Letters

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This work discussed the role of X-ray absorption spectroscopy (XAS) in determining the oxidation state, chemical fraction, and local atomic structure of the materials. These aspects of XAS were discussed by taking LiNiO2 and Mn3O4 as prototype materials. The oxidation state of metal ions in these oxides was estimated with the help of XAS spectra of the reference oxides such as NiO (in the case of LiNiO2), MnO, Mn2O3, and MnO2 (in the case of Mn3O4). Analysis of the oxidation state was performed from the main absorption edge which was estimated from half of the step height. This showed that the Ni K-edge absorption edge of LiNiO2 is slightly above that of NiO. In the case of Mn ions, the main absorption edges show a linear variation with the oxidation states. This estimates the presence of a mixed oxidation state (2.6+) of Mn ions in Mn3O4. Linear combination fitting results exhibit that almost 35% of ions are in a 2+ oxidation state. The remaining ions are in a 3+ oxidation state. Thus, XAS can determine the fractions of each oxidation state of a particular ion in a given material. Quantitative information on coordination number and bond distance of nearest neighbor for a given element of a material is another important use of this technique.

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Section: Methodsmentioning

confidence: 99%

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

Singh

Nandy

Chae

et al. 2022

Prabha Materials Science Letters

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“…The XANES and EXAFS spectra were analysed using IFEFFIT packages. The pre-edge, edge, and main-edge of the XANES spectra were analysed qualitatively using ATHENA software [22].…”

Section: Characterizationsmentioning

confidence: 99%

Effect of calcination temperature on structure evolution of hematite nanoparticles

Husain,

Adi,

Subaer

et al. 2024

Phys. Scr.

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This research aims to examine the transition structure of iron oxide, namely from magnetite to hematite, and the impact of calcination temperature on the structural development of hematite nanoparticles. The coprecipitation process was used to extract the magnetite from Indonesian local iron sand. Magnetite was calcined at several temperatures (350, 500, 650, and 800 °C) to produce hematite. Several characterization methods were combined to investigate the structure changes due to the effect of calcination temperature. The synchrotron X-ray diffraction (SRD) and X-ray absorption spectroscopy (XAS) techniques were used to investigate the crystal and local structure, respectively. The Debye-Schrerer equation at the most dominant SRD peak were used to determine the crystallite size. Meanwhile, scanning electron microscopy (SEM) performed to studied the surface morphology. The results of SRD showed that the Fe3O4 and α-Fe2O3 phases are visible in the sample calcined at 350°C, whereas the single-phase α-Fe2O3 was seen at higher temperatures. It was also observed that the crystallinity and crystallite size increased due to the increasing calcination temperature. The crystallite size increased from 9.57 to 29.55, 16.40, 28,48, 29.26, and 29.55 nm for the magnetite, H350, H500, H650, and H800 samples. Meanwhile, XAS fitting data found that higher calcination temperatures increase the interatomic distance but decrease the Debye-Waller factor. It can be concluded that the transformation from Fe3O4 to single-phase α-Fe2O3 was observed at 500oC. A higher calcination temperature of at least 800oC wouldn't change the phase but affect the structure parameters.

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“…Fourier transforms of the scattering intensity of EXAFS provide the radial distribution of the atoms around the indium atoms, where the photoelectrons are emitted [34]. The radial distribution of atoms on a one-dimensional axis is given in Figure 7.…”

Section: Electronic Structural Propertiesmentioning

confidence: 99%

The effect of Ti to the crystal structure of Li_7-3xM_xLa₃Zr_1.8Ti_0.2O₁₂ (M= Ga, In) garnet-type solid electrolytes as a second dopant

Saran

Eker

Ateş

et al. 2022

Advances in Applied Ceramics

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Garnet-type solid-state electrolytes are promising candidates for solid-state lithium batteries, nevertheless their ionic conductivity is still not enough for commercial applications. On the other hand, doping still is the common way to improve the ionic conductivities of these solid electrolytes. In this study, mono and dual-doped garnet-type solid electrolytes were synthesised by substituting indium (In), gallium (Ga), indium-titanium (In-Ti) and galliumtitanium (Ga-Ti) to the Li 7 La 3 Zr 2 O 12 structure by a solid-state reaction method. The contribution of substitutions to the formation of crystal phases was investigated by X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). On the other hand, morphological analyses were done by scanning electron microscope (SEM) and the ionic conductivities of the solid electrolytes were determined by electrochemical impedance spectroscopy (EIS). The study showed that while Li 7-3x In x La 3 Zr 2 O 12 (for x = 0.05, 0.10, 0.15, 0.20) and Li 7-3x Ga x La 3 Zr 2 O 12 (for x = 0.05) samples were formed in tetragonal phase with a space group of I41/acd:2, dual substituted Li 7-3x In x La 3 Zr 1.8 Ti 0.2 O 12 and Li 7-3x Ga x La 3 Zr 1.8 Ti 0.2 O 12 solid electrolytes for all x values were formed in cubic phase with a space group of I-43d. The highest conductivity is reached for Li 6.85 Ga 0.05 La 3 Zr 1.8 Ti 0.2 O 12 . The radial distribution function studies showed that when more In and Ga atoms take place in the sites of Li atoms, more O atoms take place in the vicinity of both substituted In and Ga atoms within the Li 7 La 3 Zr 1.8 Ti 0.2 O 12 (LLZTO) crystal framework which can eventuate in a change in the conduction mechanism.

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Technical aspects of EXAFS data analysis using Artemis software

Cited by 7 publications

References 8 publications

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

Effect of calcination temperature on structure evolution of hematite nanoparticles

The effect of Ti to the crystal structure of Li_7-3xM_xLa₃Zr_1.8Ti_0.2O₁₂ (M= Ga, In) garnet-type solid electrolytes as a second dopant

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Technical aspects of EXAFS data analysis using Artemis software

Cited by 7 publications

References 8 publications

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

X-ray Absorption Spectroscopy for Estimation of Oxidation State, Chemical Fraction and Local Atomic Structure of Materials

Effect of calcination temperature on structure evolution of hematite nanoparticles

The effect of Ti to the crystal structure of Li7-3xMxLa3Zr1.8Ti0.2O12 (M= Ga, In) garnet-type solid electrolytes as a second dopant

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The effect of Ti to the crystal structure of Li_7-3xM_xLa₃Zr_1.8Ti_0.2O₁₂ (M= Ga, In) garnet-type solid electrolytes as a second dopant