Figure 5.

Mn coordination spheres and energy features of key species along the route of Mn oxidation in the quintet spin state: ⁶Mn²⁺/h⁺ with a free hole delocalized in the material VB, the transition state (TS) connecting ⁶Mn²⁺/h⁺ to ⁵Mn³⁺, and ⁵Mn³⁺ corresponding to the oxidized manganese. Mn spin moments are reported along with octahedron distances in Å. Orange spheres represent manganese atoms, purple ones chloride atoms, blue ones bromide atoms, and red ones iodide atoms; species outside the Mn first coordination shell are transparent.