A systematic study of 25Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials

2017 ◽  
Vol 19 (1) ◽  
pp. 613-625 ◽  
Author(s):  
Jeongjae Lee ◽  
Ieuan D. Seymour ◽  
Andrew J. Pell ◽  
Siân E. Dutton ◽  
Clare P. Grey
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Battery Materials ◽  
Nuclear Magnetic Resonance Spectra

Solid-state 25Mg paramagnetic nuclear magnetic resonance spectra were studied both experimentally and with density functional theory calculations.

scholarly journals Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

2018 ◽  
Author(s):  
Nathaniel W. Falb ◽  
Jennifer N. Neu ◽  
Tiglet Besara ◽  
Jeffrey B. Whalen ◽  
David J. Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal Synthesis

Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

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