scholarly journals Crystal Structure and Electrical/thermal Transport Properties of Li1-xSn2+xP2 and Its Performance as a Li-Ion Battery Anode Material

2021 ◽  
Author(s):  
Yosuke Goto ◽  
Shota Nakanishi ◽  
Yusuke Nakai ◽  
Takeshi Mito ◽  
akira miura ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Anode Material ◽  
Crystal Structure Analysis ◽  
Nuclear Magnetic Resonance Analysis ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Resonance Analysis ◽  
Local Ordering ◽  
Substitution Degree ◽  
Li Ion

A new ternary layered pnictide, Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub>, was synthesized by a solid-state reaction and its properties were examined to explore its potential as a multifunctional material. The compound crystallizes in a layered structure in the R-3m space group with buckled honeycomb Sn-P layers separated by mixed-occupation Li/Sn layers. Crystal structure analysis using synchrotron X-ray diffraction showed that the substitution degree of Li by Sn (x) is approximately 0.3. Local ordering of Li/Sn occupation was demonstrated using <sup>31</sup>P nuclear magnetic resonance analysis. The lattice thermal conductivity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> was found to be relatively low (1.2 Wm<sup>−1</sup>K<sup>−1</sup> at 525 K). The room-temperature electrical resistivity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> was found to be 0.3-0.4 mohm cm and metallic conductivity was observed down to 0.5 K. First-principles calculations demonstrated that the electronic structure and Fermi energy of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> are significantly dependent upon x. Electrochemical measurements using a single-particle technique demonstrated the activity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> as an anode material for rechargeable Li-ion batteries. <br>

scholarly journals Crystal Structure and Electrical/thermal Transport Properties of Li1-xSn2+xP2 and Its Performance as a Li-Ion Battery Anode Material

2021 ◽  
Author(s):  
Yosuke Goto ◽  
Shota Nakanishi ◽  
Yusuke Nakai ◽  
Takeshi Mito ◽  
akira miura ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Anode Material ◽  
Crystal Structure Analysis ◽  
Nuclear Magnetic Resonance Analysis ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Resonance Analysis ◽  
Local Ordering ◽  
Substitution Degree ◽  
Li Ion

A new ternary layered pnictide, Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub>, was synthesized by a solid-state reaction and its properties were examined to explore its potential as a multifunctional material. The compound crystallizes in a layered structure in the R-3m space group with buckled honeycomb Sn-P layers separated by mixed-occupation Li/Sn layers. Crystal structure analysis using synchrotron X-ray diffraction showed that the substitution degree of Li by Sn (x) is approximately 0.3. Local ordering of Li/Sn occupation was demonstrated using <sup>31</sup>P nuclear magnetic resonance analysis. The lattice thermal conductivity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> was found to be relatively low (1.2 Wm<sup>−1</sup>K<sup>−1</sup> at 525 K). The room-temperature electrical resistivity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> was found to be 0.3-0.4 mohm cm and metallic conductivity was observed down to 0.5 K. First-principles calculations demonstrated that the electronic structure and Fermi energy of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> are significantly dependent upon x. Electrochemical measurements using a single-particle technique demonstrated the activity of Li<sub>1-x</sub>Sn<sub>2+x</sub>P<sub>2</sub> as an anode material for rechargeable Li-ion batteries. <br>

Crystal Structure Analysis in the Dehydrogenation Process of Mg(NH2)2-LiH System

2006 ◽  
Vol 971 ◽  
Author(s):  
Tatsuo Noritake ◽  
Masakazu Aoki ◽  
Shin-ichi Towata ◽  
Yuko Nakamori ◽  
Shin-ichi Orimo
Keyword(s):  
Crystal Structure ◽  
Rietveld Analysis ◽  
Crystal Structure Analysis ◽  
Diffraction Measurement ◽  
Hydrogen Storage Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Changes ◽  
Li Ion ◽  
Cation Sites

ABSTRACTMg(NH2)2-LiH system which have the properties of reversible hydrogenation and dehydrogenation is one of the promising candidates for new hydrogen storage materials. For understanding of the reversible reaction mechanism, we investigated the crystal structure changes in 3Mg(NH2)2-12LiH system using the pressure-composition (p-c) isotherm measurement and synchrotron X-ray diffraction. The sample was prepared by the hydrogenation of Mg3N2 + 4Li3N. At the several dehydrogenation stages of the p-c isotherm measurement at temperature 523 K, the sample was taken out and X-ray diffraction measurement was performed. By the amount of desorbed hydrogen, the reaction was expressed as the following formula, Mg(NH2)2 + 4LiH → LixMg(NH2)2-x(NH)x + (4-x)LiH + xH2 (x = 0∼2). The crystal structures of LixMg(NH2)2-x(NH)x, similar to CaF2-type one, formed during the dehydrogenation reaction were determined by Rietveld analysis. As a result, it is considered that the dehydrogenation process might relate to the diffusion of Li+ ion in cation sites of Mg(NH2)2.

scholarly journals Crystal Structure Analysis of Li-ion Battery by Laboratory Operando X-ray Diffraction

2021 ◽  
Vol 64 (5) ◽  
pp. 224-229
Author(s):  
Risei WADA ◽  
Yoshiki HAYASHI ◽  
Hiroshi OZONO ◽  
Takayuki TSUBOTA
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Li Ion Battery ◽  
X Ray Diffraction ◽  
X Ray ◽  
Li Ion

Modulated vacancy ordering in SrGe6−x (x≈0.45)

2019 ◽  
Vol 74 (1) ◽  
pp. 137-145 ◽  
Author(s):  
Ulrich Schwarz ◽  
Rodrigo Castillo ◽  
Aron Wosylus ◽  
Lev Akselrud ◽  
Yurii Prots ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ambient Pressure ◽  
Stoichiometric Composition ◽  
Binary Compound ◽  
Crystal Structure Analysis ◽  
Local Defect ◽  
X Ray Diffraction ◽  
Vacancy Ordering ◽  
Metal Type ◽  
A Charge

AbstractThe structural properties of modulated SrGe6−x (x≈0.45) were investigated by means of single-crystal and powder X-ray diffraction combined with quantum chemical calculations. The framework compound SrGe6−x adopts a defect variant of the EuGa2Ge4-type crystal structure. Samples of the binary compound with nominal compositions 0≤x≤0.5 were synthesized at pressures from 5 to 6 GPa and a temperature of typically 1400 K. The product reveals diffraction peaks of the EuGa2Ge4-type subcell plus additional reflections indicating an ordered superstructure. Detailed crystal structure analysis evidences the incommensurate nature of the superstructure and a modulation of the vacancy ordering in the germanium network. The computations have shown that the non-stoichiometric composition of the framework with its local defect organization affects the calculated charge of the strontium anions. Although the chemical composition is close to a charge-balanced situation, temperature-dependent resistivity measurements showed metal-type conductivity. At ambient pressure SrGe6−x decomposes exothermally and irreversibly at T=680(10) K into SrGe2 and germanium, indicating its metastable nature at ambient pressure.

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

scholarly journals E. S. Fedorov Promoting the Russian-German Scientific Interrelationship

Minerals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 181 ◽  
Author(s):  
Peter Paufler ◽  
Stanislav K. Filatov
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Structure Analysis ◽  
Crystalline State ◽  
Crystal Structure Analysis ◽  
Present Knowledge ◽  
Personal Contact ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Impact

At the dawn of crystal structure analysis, the close personal contact between researchers in Russia and Germany, well documented in the “Zeitschrift für Krystallographie und Mineralogie”, contributed significantly to the evolution of our present knowledge of the crystalline state. The impact of the Russian crystallographer E. S. Fedorov upon German scientists such as A. Schoenflies and P. Groth and the effect of these contacts for Fedorov are highlighted hundred years after the death of the latter. A creative exchange of ideas paved the way for the analysis of crystal structures with the aid of X-ray diffraction.

Crystal-to-Crystal Diastereoselective Transformation of 2,4,6-Triisopropyl-4'-(S)-phenylalaninocarbonylbenzophenone Methyl Ester

1998 ◽  
Vol 54 (6) ◽  
pp. 907-911 ◽  
Author(s):  
H. Hosomi ◽  
Y. Ito ◽  
S. Ohba
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Methyl Ester ◽  
Absolute Configuration ◽  
Crystal Structure Analysis ◽  
X Ray Diffraction ◽  
Pass Filter ◽  
X Ray ◽  
Ultra High Pressure ◽  
Phenylalanine Methyl Ester

Dissymmetry of the photoproduct was induced by using a chiral substituent, (S)-methylphenylalanine, in the title compound {N-4-(2,4,6-triisopropylbenzoyl)benzoyl]-(S)-phenylalanine methyl ester (I)}. On irradiation with light from a 250 W ultra-high-pressure Hg lamp for 7 h through a long-pass filter, the photoreaction in a crystal was 100% complete without the loss of crystallinity. The crystal structures (I), before, and (II) {N-[4-(7-hydroxy-3,5-diisopropyl-8,8-dimethylbicyclo[4.2.0]octa-1,3,5-trien-7-yl)benzoyl]-(S)-phenylalanine methyl ester}, after photocyclization, have been determined by X-ray diffraction. For comparison, a crystal structure analysis has also been carried out for the photoproduct (III) of the 3′-COOMe derivative after recrystallization {methyl 3-(7-hydroxy-3,5-diisopropyl-8,8-dimethylbicyclo[4.2.0]octa-1,3,5-trien-7-yl)benzoate}. The dihedral angle between the central carbonyl plane and the triisopropylphenyl ring deviates from 90° by 10 (1)° in (I), which makes an imbalance in the intramolecular O(carbonyl)...H(methine) distances of the isopropyl groups at positions 2 and 6. The crystal structure of (II) indicates that the nearer methine H was predominantly abstracted by the carbonyl O atom in the reaction. The absolute configuration around the asymmetric C atom in the cyclobutenol ring of the product is S.

A novel representative in the rare family of trivanadates, KMn2V3O10: synthesis, crystal structure and magnetic properties

2018 ◽  
Vol 74 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Olga Yakubovich ◽  
Larisa Shvanskaya ◽  
Zlata Pchelkina ◽  
Olga Dimitrova ◽  
Anatoliy Volkov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Exchange Interactions ◽  
Potassium Ions ◽  
The Novel ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Magnetic Exchange ◽  
Cell Parameters ◽  
Magnetic Couplings

Potassium dimanganese trivanadate, KMn2V3O10, was synthesized hydrothermally and its crystal structure was determined from single-crystal X-ray diffraction data. The novel phase crystallizes with triclinic symmetry in space group P\bar 1 with unit-cell parameters of a = 6.912 (5), b = 6.993 (5), c = 9.656 (5) Å, α = 101.858 (5), β = 102.627 (5), γ = 100.669 (5)°, Z = 2 and V = 432.6 (5) Å3. Its structure is built from tetramers of MnO6 octahedra sharing edges and trimers of VO4 tetrahedra sharing vertices. These main structural fragments are linked in a three-dimensional framework with channels occupied by potassium ions. The transformation of this structure to that of interconnected NaCa3Mn(V3O10)(V2O7) is discussed. The title compound orders antiferromagnetically at T N = 8.2 K due to the magnetic exchange interactions between tetramers of Mn octahedra through VO4 tetrahedra. First-principles calculations show the magnetic couplings via Mn—O—Mn and Mn—O—V—O—Mn pathways.

A fourfold interpenetrating diamond-like three-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties

2019 ◽  
Vol 75 (5) ◽  
pp. 504-507 ◽  
Author(s):  
Hui-Ru Chen
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Fluorescence Emission ◽  
Crystal Structure Analysis ◽  
The Novel ◽  
X Ray Diffraction ◽  
Metal Compounds ◽  
X Ray ◽  
Coordination Framework

Excellent fluorescence properties are exhibited by d 10 metal compounds. The novel three-dimensional ZnII coordination framework, poly[[{μ2-bis[4-(2-methyl-1H-imidazol-1-yl)phenyl] ether-κ2 N 3:N 3′}(μ2-furan-2,5-dicarboxylato-κ2 O 2:O 5)zinc(II)] 1.76-hydrate], {[Zn(C6H2O5)(C20H18N4O)]·1.76H2O} n , has been prepared and characterized using IR spectroscopy, elemental analysis and single-crystal X-ray diffraction. The crystal structure analysis revealed that the compound exhibits a novel fourfold interpenetrating diamond-like network. This polymer also displays a strong fluorescence emission in the solid state at room temperature.

Sign in / Sign up

Export Citation Format

Share Document