Fig. 5: Evolution of the electronic structure in NaFe[O3PCH(OH)CO2].
From: Layered-columnar cathode materials for sodium-ion batteries
a The changes in valence state and magnetic moment (μB) of Fe with the extraction of Na-ions. b Density of state of Na1-xFe[O3PCH(OH)CO2] (x = 0, 1). Shaded areas indicate orbitals occupied by electrons and unshaded areas indicate orbitals not occupied by electrons. c The charge density difference of Na1-xFe[O3PCH(OH)CO2] (x = 0, 0.25, 0.5, 0.75), green and purple represent the positive and negative 0.02 e/Å3 isosurfaces, respectively. The yellow, red, cyan, gray, lavender and pink balls represent sodium, oxygen, iron, carbon, phosphorus and hydrogen atoms, respectively.
