An NMR study of the alkali metal intercalation phase LixTiS2: Relation to structure, thermodynamics, and ionicity

The Knight shift and electric quadrupole coupling constant have been measured as a function of lithium concentration in the continuous intercalation phase LixTiS2 where 0⩽x⩽1. These NMR data, when compared with observations of c axis dilation and thermodynamics of this phase, suggest the donation of an appreciable fraction of the Li 2s electron to the TiS2 layers during intercalation, with the fraction diminishing as x increases. The relation of the charge donated to each of the observed quantities is discussed.