Computational Discovery of Novel Ternary Oxyfluorides

Anion engineering of crystalline materials has seen a resurgence in interest. In particular, oxyfluoride compounds present an opportunity to create materials that possess the advantageous properties of both oxides and fluorides. We present here a high-throughput ab initio density functional study that (a) critically assesses the thermodynamic stability and energetics of currently reported oxyfluoride compounds, (b) using phase stability analysis within the framework of the Open Quantum Materials Database (OQMD), discover new, hiterto-unreported, ternary oxyfluoride compounds. Our study thus opens up a new class of materials with a wide variety of properties for further experimental exploration.