Figure 5
From: Spin polarization in the phase diagram of a Li–Fe–S system
Models of local structures for (a) Li2.2Fe0.94S5 and (b) Li9.1Fe0.94S5. Fe–S clusters are shown by FeS5 trigonal bipyramids (purple) and FeS4 tetrahedra (brown). Lithium, iron and sulfur atoms are represented by red, blue and green spheres, respectively. Calculated density of states (DOS) for (c) Li2.2Fe0.94S5 and (d) Li9.1Fe0.94S5. Positive and negative values of DOS correspond to spin-up and -down, respectively.
