scholarly journals New Insights into Li Distribution in the Superionic Argyrodite Li6PS5Cl

2021 ◽  
Author(s):  
Enyue Zhao ◽  
Lunhua He ◽  
Zhigang Zhang ◽  
Jean-Marie Doux ◽  
Darren H. S. Tan ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Lattice Site ◽  
Maximum Entropy Method ◽  
Neutron Powder Diffraction ◽  
Entropy Method ◽  
Temperature Dependent ◽  
Solid State Electrolyte ◽  
New Finding ◽  
Method Analysis

By using temperature-dependent neutron powder diffraction combined with maximum entropy method analysis, a previously unreported Li lattice site was discovered in the argyrodite Li6PS5Cl solid-state electrolyte. This new finding enables...

Neutron powder diffraction and difference maximum entropy method analysis of protium- and deuterium-dissolved BaSn0.5In0.5O2.75+α

2009 ◽  
Vol 182 (10) ◽  
pp. 2632-2639 ◽  
Author(s):  
Takanori Nagasaki ◽  
Shinya Shiotani ◽  
Naoki Igawa ◽  
Masahito Yoshino ◽  
Kouta Iwasaki ◽  
...  
Keyword(s):  
Maximum Entropy ◽  
Powder Diffraction ◽  
Maximum Entropy Method ◽  
Neutron Powder Diffraction ◽  
Entropy Method ◽  
Method Analysis

Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in ferroelectric PbHf0.4Ti0.6O3

1999 ◽  
Vol 55 (1) ◽  
pp. 8-16 ◽  
Author(s):  
C. Muller ◽  
J.-L. Baudour ◽  
V. Madigou ◽  
F. Bouree ◽  
J.-M. Kiat ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Paraelectric Phase ◽  
Neutron Powder Diffraction ◽  
Cubic Phase ◽  
Temperature Dependent ◽  
Paraelectric Phase Transition ◽  
Type Method ◽  
Space Group ◽  
Atomic Displacements ◽  
The Mean

Temperature-dependent neutron powder diffraction experiments (diffractometer 3T2-LLB, Saclay, France, λ = 1.227 Å) have been performed on the perovskite-like lead hafnate titanate PbHf0.4Ti0.6O3. This compound belongs to the solid solution denoted PHT, which derives from the well known ferroelectric PZT series. It exhibits a ferroelectric-to-paraelectric phase transition around 620 K, between the low-temperature tetragonal phase and the high-temperature cubic phase. The tetragonal structure of the ferroelectric phase has been refined at 10 and 300 K using a Rietveld-type method: space group P4mm with Z = 1; at = 3.999 (1), ct = 4.120 (1) Å, c/a = 1.030, V = 65.89 Å3 at 10 K; at = 4.012 (1) and ct = 4.100 (1) Å, c/a = 1.022, V = 65.99 Å3 at 300 K. The cubic structure of the paraelectric phase has also been refined at 720 K: space group Pm3¯m, Z = 1, ac = 4.046 (1) Å, V = 66.23 Å3. Cation displacements and oxygen-octahedra elongations have been observed as a function of temperature. Evidence for peculiar behaviour associated with the relative shifts of the Hf and Ti atoms (thought until now to be on the same crystallographic site) was found through an anomaly of the mean-square atomic displacements of the Hf/Ti pseudo-nucleus. The PDF Nos for PbHf0.4Ti0.6O3 are 48-49-9 and 48-49-10.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

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