Li3+δV6O13: a short-range-ordered lithium insertion mechanism

2004 ◽  
Vol 60 (4) ◽  
pp. 382-387 ◽  
Author(s):  
Jonas Höwing ◽  
Torbjörn Gustafsson ◽  
John O. Thomas
Keyword(s):  
Homogeneity Range ◽  
Short Range ◽  
Lithium Ion ◽  
Lithium Insertion ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Lithium Insertion Mechanism ◽  
Insertion Mechanism ◽  
Centrosymmetric Structure

The structures of Li3V6O13 and Li3+δV6O13, δ ≃ 0.3, have been determined by single-crystal X-ray diffraction. Both compounds have the space group C2/m, with very similar cell parameters. In Li3V6O13, the Li atoms are found in the Wyckoff positions 4(i) and 2(b) with multiplicities of four and two, respectively. Since Li3V6O13 exhibits no superstructure reflections, it is concluded that Li3V6O13 contains one disordered lithium ion in an otherwise ordered centrosymmetric structure. On inserting more lithium into the structure, the Li3+δV6O13 phase is formed with the homogeneity range 0 < δ < 1. It is concluded that the site for the extra inserted lithium ion is closely coupled to the position of the disordered lithium ion in Li3V6O13. A mechanism for this behaviour and for the further formation of the Li6V6O13 end-phase in the Li x V6O13 system is proposed.

Unravelling the mechanism of lithium insertion into and extraction from trirutile-type LiNiFeF6 cathode material for Li-ion batteries

CrystEngComm ◽  
2015 ◽  
Vol 17 (32) ◽  
pp. 6163-6174 ◽  
Author(s):  
L. de Biasi ◽  
G. Lieser ◽  
J. Rana ◽  
S. Indris ◽  
C. Dräger ◽  
...  
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Future Application ◽  
Lithium Insertion ◽  
Li Ion Batteries ◽  
Lithium Insertion Mechanism ◽  
Insertion Mechanism ◽  
Li Ion

For possible future application as cathode material in lithium ion batteries, the lithium insertion mechanism of trirutile-type LiNiFeF6 was investigated.

scholarly journals Comprehensive investigation of the lithium insertion mechanism of the Na2Ti6O13 anode material for Li-ion batteries

2018 ◽  
Vol 6 (2) ◽  
pp. 443-455 ◽  
Author(s):  
Alois Kuhn ◽  
Juan Carlos Pérez-Flores ◽  
Markus Hoelzel ◽  
Carsten Baehtz ◽  
Isabel Sobrados ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
Lithium Ion ◽  
Tunnel Structure ◽  
Lithium Insertion ◽  
Li Ion Batteries ◽  
Comprehensive Investigation ◽  
Lithium Insertion Mechanism ◽  
Insertion Mechanism ◽  
Li Ion

Sodium hexatitanate Na2Ti6O13 with a tunnel structure has been proposed to be an attractive anode material for lithium ion batteries because of its low insertion voltage, structural stability and good reversibility.

X-ray Absorption Spectroscopy study of lithium insertion mechanism in Li1.2V3O8

2002 ◽  
Vol 756 ◽  
Author(s):  
N. Bourgeon ◽  
J. Gaubicher ◽  
D. Guyomard ◽  
G. Ouvrard
Keyword(s):  
Absorption Spectroscopy ◽  
Local Environment ◽  
Lithium Insertion ◽  
Spectroscopy Study ◽  
X Ray ◽  
Lithium Insertion Mechanism ◽  
Insertion Mechanism ◽  
Reversible Evolution ◽  
X Ray Absorption

ABSTRACTX-ray absorption spectroscopy (XAS) measurements were performed to thoroughly understand lithium insertion mechanism in Li1.2V3O8. The evolution of the absorption pre-edge and edge corresponding to the local environment of the vanadium in the bulk has been examined by ex-si tu XAS measurement at the vanadium K edge, during the first discharge-charge cycle. The results show a regular and reversible evolution of the pre-edge intensity, the edge position and the vanadium environment toward nearly perfect VO6 octahedra.

scholarly journals Time-Resolved X-ray Operando Observations of Lithiation Gradients across the Cathode Matrix and Individual Oxide Particles during Fast Cycling of a Li-Ion Cell

2021 ◽  
Author(s):  
John S. Okasinski ◽  
Ilya Shkrob ◽  
Marco-Tulio F. Rodrigues ◽  
Abhi Raj ◽  
Andressa Y. Rodrigues Prado ◽  
...  
Keyword(s):  
Transition Metal Oxides ◽  
Lithium Ion ◽  
Open Circuit ◽  
X Ray Diffraction ◽  
Time Resolved ◽  
X Ray ◽  
Cell Parameters ◽  
Oxide Particles ◽  
The Individual ◽  
Individual Oxide

Abstract Lithiated transition metal oxides serve as active materials in the positive electrode (cathode) of lithium-ion cells. During electrochemical cycling, lithium ions intercalate and deintercalate into these oxide particles. This behavior causes two types of lithiation gradients to emerge: (i) a bulk gradient across the depth of the cathode matrix (averaged over individual oxide particles) and (ii) a microscopic gradient across the particles themselves, which also depends on their location in the electrode. Here we show how both gradients can be studied using operando X-ray diffraction during 4C charge and 4C discharge. The oxide (de)lithiation is estimated from the unit cell parameters by indexing the X-ray diffraction spectra. By fitting the lithiation profiles with orthogonal polynomials, the bulk gradients across the electrode thickness are quantified. These gradients develop as the current flows through the cell and dissipate during open-circuit and potentiostatic-hold periods. Further details of lithiation dynamics can be obtained through shape analysis of the Bragg peaks. In particular, from electrochemical model simulations, we show that the width and skewness of the (003) peak track (de)lithiation fronts moving across the individual oxide particles.

Structural Study of a new Compound Based on Acid 1,4-Cyclohexanedicarboxylic (1,4-CDC)

2010 ◽  
Vol 6 (1) ◽  
pp. 891-896
Author(s):  
Manel Halouani ◽  
M. Dammak ◽  
N. Audebrand ◽  
L. Ktari
Keyword(s):  
Aqueous Solution ◽  
Water Molecules ◽  
Carboxyl Group ◽  
X Ray Diffraction ◽  
Compound I ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Cyclohexanedicarboxylic Acid

One nickel 1,4-cyclohexanedicarboxylate coordination polymers, Ni2 [(O10C6H4)(COO)2].2H2O  (I), was hydrothermally synthesized from an aqueous solution of Ni (NO3)2.6H2O, (1,4-CDC) (1,4-CDC = 1,4-cyclohexanedicarboxylic acid) and tetramethylammonium nitrate. Compound (I) crystallizes in the monoclinic system with the C2/m space group. The unit cell parameters are a = 20.1160 (16) Å, b = 9.9387 (10) Å, c = 6.3672 (6) Å, β = 97.007 (3) (°), V= 1263.5 (2) (Å3) and Dx= 1.751g/cm3. The refinement converged into R= 0.036 and RW = 0.092. The structure, determined by single crystal X-ray diffraction, consists of two nickel atoms Ni (1) and Ni (2). Lots of ways of which is surrounded by six oxygen atoms, a carboxyl group and two water molecules.

scholarly journals Struvite Grown in Gel, Its Crystal Structure at 90 K and Thermoanalytical Study

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 89 ◽  
Author(s):  
Jolanta Prywer ◽  
Lesław Sieroń ◽  
Agnieszka Czylkowska
Keyword(s):  
Thermal Analysis ◽  
Sodium Metasilicate ◽  
X Ray Diffraction ◽  
Gel Growth ◽  
Growth Technique ◽  
Thermoanalytical Study ◽  
X Ray ◽  
Cell Parameters ◽  
Thermal Analysis Techniques ◽  
Derivative Thermogravimetry

In this article, we report the crystallization of struvite in sodium metasilicate gel by single diffusion gel growth technique. The obtained crystals have a very rich morphology displaying 18 faces. In this study, the habit and morphology of the obtained struvite crystals are analyzed. The crystals were examined and identified as pure struvite by single X-ray diffraction (XRD). The orthorhombic polar noncentrosymmetric space group Pmn21 was identified. The structure of the crystal was determined at a temperature of 90 K. Our research indicates a lack of polymorphism, resulting from the temperature lowering to 90 K, which has not been previously reported. The determined unit cell parameters are as follows a = 6.9650(2) Å, b = 6.1165(2) Å, c = 11.2056(3) Å. The structure of struvite is presented here with a residual factor R1 = 1.2% at 0.80 Å resolution. We also present thermoanalytical study of struvite using thermal analysis techniques such as thermogravimetry (TG), derivative thermogravimetry (DTG) and differential thermal analysis (DTA).

scholarly journals Crystallization and preliminary X-ray diffraction analysis of the Csu pili CsuC–CsuA/B chaperone–major subunit pre-assembly complex fromAcinetobacter baumannii

2015 ◽  
Vol 71 (6) ◽  
pp. 770-774 ◽  
Author(s):  
Natalia Pakharukova ◽  
Minna Tuittila ◽  
Sari Paavilainen ◽  
Anton Zavialov
Keyword(s):  
Diffusion Method ◽  
X Ray Diffraction ◽  
Hanging Drop ◽  
Unit Cell Parameters ◽  
Gram Negative ◽  
X Ray ◽  
Cell Parameters ◽  
Abiotic Surfaces ◽  
Vapour Diffusion ◽  
Fimbrial Adhesins

The attachment of many Gram-negative pathogens to biotic and abiotic surfaces is mediated by fimbrial adhesins, which are assembledviathe classical, alternative and archaic chaperone–usher (CU) pathways. The archaic CU fimbrial adhesins have the widest phylogenetic distribution, yet very little is known about their structure and mechanism of assembly. To elucidate the biogenesis of archaic CU systems, structural analysis of the Csu fimbriae, which are used byAcinetobacter baumanniito form stable biofilms and cause nosocomial infection, was focused on. The major fimbriae subunit CsuA/B complexed with the CsuC chaperone was purified from the periplasm ofEscherichia colicells co-expressing CsuA/B and CsuC, and the complex was crystallized in PEG 3350 solution using the hanging-drop vapour-diffusion method. Selenomethionine-labelled CsuC–CsuA/B complex was purified and crystallized under the same conditions. The crystals diffracted to 2.40 Å resolution and belonged to the hexagonal space groupP6422, with unit-cell parametersa=b= 94.71,c = 187.05 Å, α = β = 90, γ = 120°. Initial phases were derived from a single anomalous diffraction (SAD) experiment using the selenomethionine derivative.

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