Local structure of Li+ in concentrated LiPF6-dimethyl carbonate solutions

Neutron diffraction measurements have been carried out at 25 °C for 9.6 mol% ⁎LiPF6-deutrerated dimethyl carbonate (DMC-d6) solutions in which the isotopic ratio of 6Li/7Li was changed. Local structure of Li+ in the solution was derived from the least squares fitting analysis of observed difference function, ΔLi(Q). It was revealed that Li+ is surrounded by ca. 3 DMC molecules and ca. 1 PF6− with intermolecular distances of r(Li+⋯O(DMC)) = 2.08 ± 0.02 Å and r(Li+⋯F(PF6−)) = 2.03 ± 0.06 Å, respectively. Raman experimental study and DFT calculations agree well with neutron structure analysis.