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

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

Files

Hyperfine_LiMn075Ti125O4.zip (575.32 MB)

MC_Model_for_repository.zip (20.15 MB)

Type

Authors

Merlet, Céline

Description

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

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

Rights and licensing

Attribution 4.0 International (CC BY 4.0)

Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)

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