Na11Sn2PS12: a new solid state sodium superionic conductor

2018 ◽  
Vol 11 (1) ◽  
pp. 87-93 ◽  
Author(s):  
Z. Zhang ◽  
E. Ramos ◽  
F. Lalère ◽  
A. Assoud ◽  
K. Kaup ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Superionic Conductor ◽  
Single Crystal Xrd ◽  
Ion Conduction

Elucidation of the structure of a new sodium superionic conductor, Na11Sn2PS12via single crystal XRD and AIMD simulations reveal isotropic 3D Na+-ion conduction pathways.

Single-crystal XRD and solid-state NMR structural resolution of a layered fluorinated gallium phosphate: RbGa3(PO4)2(HPO4)F4·C5N2H16·2H2O (MIL-145)

2013 ◽  
Vol 42 (2) ◽  
pp. 422-431 ◽  
Author(s):  
Charlotte Martineau ◽  
Thierry Loiseau ◽  
Lionel Beitone ◽  
Gérard Férey ◽  
Boris Bouchevreau ◽  
...  
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Single Crystal Xrd ◽  
Gallium Phosphate

scholarly journals Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide

Symmetry ◽  
2020 ◽  
Vol 12 (4) ◽  
pp. 637 ◽  
Author(s):  
Dmitrii S. Bolotin ◽  
Mikhail V. Il’in ◽  
Vitalii V. Suslonov ◽  
Alexander S. Novikov
Keyword(s):  
Crystal Structure ◽  
Quantum Theory ◽  
Solid State ◽  
Single Crystal ◽  
Quantum Chemical ◽  
Driving Forces ◽  
Weak Interactions ◽  
Noncovalent Interactions ◽  
Type I ◽  
Single Crystal Xrd

4-Bromobenzamidrazone reacts with cyclopentanone giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-1,2,4-triazole, which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br···Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br···Br is type I halogen···halogen contacts and their estimated energy is 2.2–2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.

Crystal-packing modes determine the solid-state ESIPT fluorescence in highly dipolar 2′-hydroxychalcones

2021 ◽  
Author(s):  
Alix Tordo ◽  
Erwann Jeanneau ◽  
Mathieu Bordy ◽  
Yann Bretonnière ◽  
Jens Hasserodt
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Crystal Packing ◽  
Xrd Analysis ◽  
Quantum Yields ◽  
Single Crystal Xrd ◽  
Structure Property ◽  
Crystal State ◽  
Structure Property Relationship ◽  
Single Crystal Xrd Analysis

Fifteen easily assembled ESIPT-active 2′-hydroxychalcones were prepared to identify deep-red crystal-state fluorophores with increased quantum yields. Systematic single-crystal XRD analysis furnished trends in the structure–property relationship.

Correlated Li-ion migration in the superionic conductor Li10GeP2S12

2021 ◽  
Author(s):  
Takeshi Yajima ◽  
Yoyo Hinuma ◽  
Satoshi Hori ◽  
Rui Iwasaki ◽  
Ryoji Kanno ◽  
...  
Keyword(s):  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
First Principles ◽  
Superionic Conductor ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
Ion Migration ◽  
Li Ion

A combination of single-crystal neutron diffraction experiments at low temperature and first-principles calculations revealed that a correlated migration of the densely packed Li ions governs the overall Li-ion conduction in Li10GeP2S12.

scholarly journals DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline

2016 ◽  
Vol 45 (48) ◽  
pp. 19473-19484 ◽  
Author(s):  
Vasantha Gowda ◽  
Risto S. Laitinen ◽  
Ville-Veikko Telkki ◽  
Anna-Carin Larsson ◽  
Oleg N. Antzutkin ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Structure Elucidation ◽  
Single Crystal Xrd ◽  
Dft Modelling

Structure of a novel rare-earth lanthanum(iii) complex resolved by a combination of DFT modelling, NMR spectroscopy, and single crystal XRD.

scholarly journals Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O: single-crystal X-ray study and TORQUE calculations

2020 ◽  
Vol 76 (3) ◽  
pp. 502-509 ◽  
Author(s):  
Jakub Plášil ◽  
Boris Kiefer ◽  
Seyedat Ghazisaeed ◽  
Simon Philippo
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Single Crystal ◽  
Theoretical Calculations ◽  
Structural Formula ◽  
Single Crystal Xrd ◽  
X Ray ◽  
Uranyl Phosphate ◽  
Bonding Scheme

The crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O, orthorhombic, a = 17.3785 (9) Å, b = 15.9864 (8) Å, c = 13.5477 (10) Å, V = 3763.8 (4) Å3, space group Pbca, Z = 8 has been refined from single-crystal XRD data to R = 0.042 for 3182 unique [I > 3σ(I)] reflections and the hydrogen-bonding scheme has been refined by theoretical calculations based on the TORQUE method. The phurcalite structure is layered, with uranyl phosphate sheets of the phosphuranylite topology which are linked by extensive hydrogen bonds across the interlayer occupied by Ca2+ cations and H2O groups. In contrast to previous studies the approach here reveals five transformer H2O groups (compared to three expected by a previous study) and two non-transformer H2O groups. One of the transformer H2O groups is, nevertheless, not linked to any metal cation, which is a less frequent type of H2O bonding in solid state compounds and minerals. The structural formula of phurcalite has been therefore redefined as {Ca2(H2 [3]O)5(H2 [4]O)2}[(UO2)3O2(PO4)2], Z = 8.

Two Consecutive Magneto-Structural Gas-Solid Transformations with Single-Crystal Retention in Non-Porous Molecular Materials

2018 ◽  
Author(s):  
Julia Miguel-Donet ◽  
Javier López-Cabrelles ◽  
Nestor Calvo Galve ◽  
Eugenio Coronado ◽  
Guillermo Minguez Espallargas
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Structural Rearrangement ◽  
Magnetic Behaviour ◽  
Porous Solids ◽  
Potential Applications ◽  
Hcl Gas ◽  
Porous Coordination Polymer ◽  
Gas Molecules ◽  
Magnetostructural Transformation

<p>Modification of the magnetic properties in a solid-state material upon external stimulus has attracted much attention in the recent years for their potential applications as switches and sensors. Within the field of coordination polymers, gas sorption studies typically focus on porous solids, with the gas molecules accommodating in the channels. Here we present a 1D non-porous coordination polymer capable of incorporating HCl gas molecules, which not only causes a reordering of its atoms in the solid state but also provokes dramatic changes in the magnetic behaviour. Subsequently, a further solid-gas transformation can occur with the extrusion of HCl gas molecules causing a second structural rearrangement which is also accompanied by modification in the magnetic path between the metal centres. Unequivocal evidence of the two-step magnetostructural transformation is provided by X-ray single-crystal diffraction.</p>

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