Off-center ions in
crystals are
substitutional impurity ions whose equilibrium position is shifted away from the regular
lattice site. The magnitude of the shift typically ranges from 0.2 to 1.0 Å. There are two possible mechanisms that can cause impurity ion displacement. If the impurity ion is smaller than the regular ion (by 10% or more), the displacement arises because the repulsive forces between the impurity ion and its nearest neighbors stabilizing the ion at the regular site are strongly weakened. If the impurity ion is bigger than the regular ion, the displacement arises because of different covalency of the chemical bonds with the nearest neighbors for the impurity and regular ions.