ABaSbQ3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ3 ligands regulating the magnitudes of birefringences

Abstract

A new series of ABaSbQ₃ compounds (A = Li, Na; Q = S, Se) featuring isolated SbQ₃ ligands with different arrangement modes was synthesized. The structural transformations (monoclinic to orthorhombic) in the known A–M^II–Sb–Q₃ system showing an intimate relationship with the differences (Δd = L^II_M–Q − L_A–Q) were systematically investigated for the first time. Remarkably, the diverse arrangement modes of the isolated SbQ₃ ligands have also proven effective at regulating the optical anisotropy based on first principles calculation.