Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Figure 2

Atomic displacements in the conventional orthorhombic (solid lines) and primitive rhombic (dashed lines) unit cells of the orthorhombic polymorph. The unit cell is split into two layers of atoms perpendicular to axis. The deformations are exaggerated for clarity.