Site-specific lithium incorporation in kaolinite: calibrated 7Li NMR, DFT models, and supporting source data (Xinliangyou No. 11 coal seam)

This dataset provides the supporting data and computational structures for the study of site-specific lithium incorporation in kaolinite. It includes (i) optimized kaolinite–Li structural models in CIF format, (ii) CIF files along NEB migration pathways, (iii) 7Li MAS NMR raw/source data and DMfit fitting files, (iv) XRD source data for sample XLY-11-3P, and (v) supplementary data tables reporting sampling information, coal quality parameters, trace-element concentrations, and low-temperature ash mineralogy for coal and associated non-coal samples from the Xinliangyou No. 11 coal seam (Taiyuan Formation, Upper Carboniferous).