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Cobalt is used in Li-ion batteries, but it is expensive and could be replacedby nickel to deliver better performance at a lower cost. With this motivation,we discuss how the character of redox orbitals of LiNiO$_2$ can be ascertainedthrough x-ray Compton scattering measurements combined with parallelfirst-principles simulations. Our analysis reveals the nature of hole states inLi-doped NiO resulting from the hybridization of O 2$p$ and Ni 3$d$ orbitals.Our study also gives insight into the ferromagnetic ground state and provides apathway toward the rational design of next-generation battery materials.

Compton scattering study of strong orbital delocalization in a LiNiO$_2$ cathode