Discovery of Novel Layered Heteroanionic Materials from Pauling’s Rules

Heteroanionic materials, such as oxyfluorides and oxynitrides, display a myriad of functional properties derived from the presence of two anions of difference size, charge, and electronegativity. To aid synthetic efforts focused on compound discovery, we propose a workflow that can be used to predict new and stable n = 1 Ruddlesden-Poppper type heteroanionic materials using principles from inorganic chemistry and supported with density functional theory calculations. We show that a simple structural optimization scheme based on Pauling’s rules is an effective method to evaluate the stability of novel heteroanionic materials and predict new stable oxyfluorides. Last, we describe some of the properties exhibited by the newly identified compounds.