Insight on noncovalent interactions and orbital constructs in low-dimensional antimony halide perovskites.

Reported is a series of eight antimony halide perovskite derivatives synthesized from acidic aqueous solutions of antimony oxide and halogen substituted pyridines. These materials feature anionic one-dimensional antimony halide (SbX; X = Cl, Br, I) chains or ribbons charge-balanced by organic -halopyridinium cations (XPy; X = H, Cl, Br) which assemble into three-dimensional networks halogen and hydrogen noncovalent interactions (NCIs) between ion pairs. Computational density functional theory (DFT) based natural bonding orbital (NBO) and density of state (DOS) methods were utilized to map the band structure and quantify and categorize noncovalent interaction strength and type.