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

Table 7

Complete list of calculated PBEsol lattice parameters for the five different phases of , which are used in the HSE electronic-structure calculations.

Phase		P4mm	Amm2		R3m
(Å)	3.985	4.058	3.961	3.961	4.001
(Å)	3.985	3.969	4.021	4.023	4.001
(Å)	3.985	3.969	4.021	4.020	4.001
(°)	90	90	89.82	89.82	89.90
(°)	90	90	90	90	89.90
(°)	90	90	90	90	89.90