The purpose of the present article is to provide insights into the molecular and liquid structure of [TFSI] IL both in the pure state and in ternary mixtures using carbonate (EC/DMC) cosolvents, a potential electrolyte for next generation Li-ion battery. The article is structured as follows. First, we give a brief overview over the computational methods employed in this work. This is followed by the discussion of the structures of single cations, anions, and cation-anion ion-pairs of [EMI][TFSI] based ionic liquids. The interaction energies, stabilization energies and natural orbital analysis of the ion pair conformers are thoroughly analyzed and discussed. After this, the details of cation-cation, anion-anion, cation-anion and solvent-solvent interactions are studied by analyzing trajectories through the calculation of radial pair distribution functions (RDFs) , spatial distribution functions (SDFs) and combined distribution functions.(CDFs) . We mainly concentrate on the orientation of [EMI] + cations relative to each other as well as the coordination of [TFSI] -anions to the [EMI] + cations. Furthermore, we investigate the H-bond interaction between [EMI] + and [TFSI] -, and how this behavior is influenced by the EC/DMC content.