Fig. 3: Transition from parent Na3Cl(MoO4) (CS) to polar [Cs2NaCd2Cl]Cl2(MoO4)2.
From: Heterocationic strategy to design a nonlinear optical crystal with a polar anti-perovskite structure
Global structures and (b, d, f) local modifications to the octahedron through the transition from (a) the parent Na3Cl(MoO4) with its (b) [ClNa6] octahedron, to (c) the quasi-anti-perovskite [NaCdVNa]Cl(MoO4) and (d) its [ClNa2Cd2VNa2] octahedron, finally to (e) the anti-perovskite [Cs2NaCd2Cl]Cl2(MoO4)2 and (f) its [Cs4Na2Cd4Cl3] dimer. The distortion index (D) of different octahedra is shown for each structure.
