Figure 4.

(a) ELF in the (001) plane at z = 1/2. Contours are drawn from 0 (blue) to 1 (red). (b) Maxima in L(r) = −∇²ρ(r) in the N-shell of Sb. The deviation of the lone pair maxima from the interatomic line in the (a) ELF and (b) L(r) are indicated by the angles α and α′, respectively. Mn is shown as purple, Sb as brown and O as red.