Fig. 3: Crystal structure of LiyTiS2.4Se0.6.
From: Activation of anionic redox in d0 transition metal chalcogenides by anion doping
a Structure of Li2TiS2.4Se0.6 shown along the stacking axis: Li and Ti occupy all octahedral interstices present in the cubic close packing of Ch2− anions. Partial ordering of the cations leads to the formation of [Li]Ch2 and [Li1/3Ti2/3]Ch2 layers. b Representation of the mixed [Li1/3Ti2/3]Ch2 slab: the partial ordering of Li vs Ti. c Evolution of the PXRD patterns of LiyTiS2.4Se0.6 during the 1st cycle of an operando PXRD experiment. d Corresponding evolution of the lattice parameters of LiyTiS2.4Se0.6 (space group: \(R\bar{3}m\)). e, f Local bonding environments around Ti1 of pristine Li2TiS2.4Se0.6 and fully discharged Li2TiS2.4Se0.6 (color code: blue: Ti, gray: Li, green: S, pink: Se).
