scholarly journals Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study

2015 ◽  
Vol 119 (21) ◽  
pp. 11370-11381 ◽  
Author(s):  
Dennis Wiedemann ◽  
Mazharul M. Islam ◽  
Suliman Nakhal ◽  
Anatoliy Senyshyn ◽  
Thomas Bredow ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Lithium Diffusion

Neutron Diffraction and Computational Study of Zeolite NaX:  Influence of SIII‘ Cations on Its Complex with Benzene

1997 ◽  
Vol 101 (23) ◽  
pp. 4559-4564 ◽  
Author(s):  
Gerardo Vitale ◽  
Caroline F. Mellot ◽  
Lucy M. Bull ◽  
Anthony K. Cheetham
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Zeolite Nax

A Synchrotron X-ray Diffraction, Neutron Diffraction, 29Si MAS-NMR, and Computational Study of the Siliceous Form of Zeolite Ferrierite

1994 ◽  
Vol 116 (26) ◽  
pp. 11849-11855 ◽  
Author(s):  
Russell E. Morris ◽  
Scott J. Weigel ◽  
Neil J. Henson ◽  
Lucy M. Bull ◽  
Michael T. Janicke ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Mas Nmr ◽  
29Si Mas Nmr ◽  
X Ray Diffraction ◽  
X Ray

Interstitial oxide ion migration in scheelite-type electrolytes: a combined neutron diffraction and computational study

2015 ◽  
Vol 3 (44) ◽  
pp. 22258-22265 ◽  
Author(s):  
Chiara Ferrara ◽  
Alessandro Mancini ◽  
Clemens Ritter ◽  
Lorenzo Malavasi ◽  
Cristina Tealdi
Keyword(s):  
Neutron Diffraction ◽  
Computational Study ◽  
Ion Migration ◽  
Oxide Ion Conductors ◽  
Oxide Ion ◽  
Ion Conductors

W-doped LnNbO4+d compounds (Ln = La, Nd) have been recently proposed as novel interstitial-based oxide ion conductors.

scholarly journals Structural investigation of metal borohydrides by X-ray/neutron diffraction and computational study

2008 ◽  
Vol 64 (a1) ◽  
pp. C83-C83
Author(s):  
T. Sato ◽  
K. Ohoyama ◽  
T. Noritake ◽  
K. Miwa ◽  
H.-W. Li ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Structural Investigation ◽  
Computational Study ◽  
X Ray

The Structure of Nitromalonamide:  A Combined Neutron-Diffraction and Computational Study of a Very Short Hydrogen Bond

1999 ◽  
Vol 103 (43) ◽  
pp. 8684-8690 ◽  
Author(s):  
Georg K. H. Madsen ◽  
Claire Wilson ◽  
Thomas M. Nymand ◽  
Garry J. McIntyre ◽  
Finn K. Larsen
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Computational Study ◽  
Short Hydrogen Bond

scholarly journals Experimental and computational study of the magnetic properties of ZrMn2−xCoxGe4O12

2017 ◽  
Vol 46 (21) ◽  
pp. 6921-6933 ◽  
Author(s):  
Diming Xu ◽  
Matthew Sale ◽  
Maxim Avdeev ◽  
Chris D. Ling ◽  
Peter D. Battle
Keyword(s):  
Solid Solution ◽  
Magnetic Properties ◽  
Neutron Diffraction ◽  
Computational Study ◽  
X Ray Diffraction ◽  
Ceramic Method ◽  
X Ray

Polycrystalline samples in the solid solution ZrMn2−xCoxGe4O12 (x = 0.0, 0.5, 1.0, 1.5 and 2.0) have been prepared using the ceramic method and characterised by a combination of magnetometry, X-ray diffraction and neutron diffraction.

scholarly journals Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway

2016 ◽  
Vol 231 (3) ◽  
Author(s):  
Dennis Wiedemann ◽  
Sylvio Indris ◽  
Martin Meven ◽  
Björn Pedersen ◽  
Hans Boysen ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Scattering Length ◽  
Lithium Ion ◽  
Entropy Method ◽  
Lithium Aluminum ◽  
Temperature Structure ◽  
Structure Property ◽  
Diffusion Pathway ◽  
Lithium Diffusion

Abstractγ-Lithium aluminum oxide is a paradigmatic example of an ultraslow lithium ion conductor. This characteristic plays a crucial role in its proposed and actual applications. Herein, we report on the outcome of single-crystal neutron diffraction studies at ambient and high temperature. Careful evaluation confirms the commonly assumed room-temperature structure as derived by powder neutron diffraction in 1965. At 1043 K, a split of the lithium position hints at the onset of intrinsic diffusion. Analysis of the negative scattering-length density using the maximum-entropy method (MEM) indicates a preference for a strongly curved diffusion pathway traversing octahedral voids between adjacent lithium sites. These results help to understand ultraslow lithium diffusion in well-ordered ionic solids on the microscopic scale and, ultimately, to establish structure–property relationships.

scholarly journals Lithium diffusion pathways in metastable ramsdellite-like Li2Ti3O7 from high-temperature neutron diffraction

2016 ◽  
Vol 293 ◽  
pp. 37-43 ◽  
Author(s):  
Dennis Wiedemann ◽  
Suliman Nakhal ◽  
Alexandra Franz ◽  
Martin Lerch
Keyword(s):  
High Temperature ◽  
Neutron Diffraction ◽  
Lithium Diffusion
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