Fig. 4
From: A high-throughput data analysis and materials discovery tool for strongly correlated materials
Descriptors of cation ordering in double perovskites. a Difference in B and B' cation oxidation states, \({\mathrm{\Delta }}Z_B\) = \(\left| {Z_{B^{\prime}} - Z_{B} } \right|\), is plotted against the corresponding difference in ionic radii, \({\mathrm{\Delta }}r_B\) = \(\left| {r_{B^{\prime}} - r_{B} } \right|\). A combination of smaller values of ΔrB and ΔZB is seen to favor disordered arrangements, while a higher value of these descriptors favors ordered arrangements. b Tolerance factor (t) vs ground state energy per unit cell volume. Ground state energy is seen to be higher for disordered cases even though the associated tolerance factors can be quite large
