Research data supporting: Structural Characterization of the Li-Ion Battery Cathode Materials LiTixMn2−xO4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7Li NMR and First-Principles Study

Repository URI
https://www.repository.cam.ac.uk/handle/1810/276587
Repository DOI
https://doi.org/10.17863/CAM.17508
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Files
Hyperfine_LiMn075Ti125O4.zip (575.32 MB)
MC_Model_for_repository.zip (20.15 MB)
Type
Dataset
Change log
Authors
Pigliapochi, R 
Merlet, Céline 
Description

Reverse Monte Carlo program for NMR spectra simulations; Hyperfine Fermi contact shift results

Version
Software / Usage instructions
Home-written code for the Reverse Monte Carlo program; CRYSTAL14 used for the hyperfine calculations
Keywords
Reverse Monte Carlo, Hyperfine Calculation, Fermi contact shift, Paramagnetic NMR
Publisher
Rights
Attribution 4.0 International (CC BY 4.0) Repository logo
Sponsorship
European Commission (317127)
Relationships
https://github.com/cmerlet/LiTM-NMR
Supplements:
https://www.repository.cam.ac.uk/handle/1810/273998
https://doi.org/10.1021/acs.chemmater.7b04314
Collections
Research Data - Chemistry