AB₂X₆ Compounds and the Stabilization of Trirutile Oxides

The properties of crystalline materials tend to be strongly correlated with their structures, and the prediction crystal structure from only composition is a coveted goal in field inorganic materials. However, even for simplest compositions, such relies on complex network interactions, including atomic or ionic radii, ionicity, electronegativity, position periodic table, magnetism, name few important parameters. We focus here AB2X6 (AB2O6 AB2F6) space specific finding new oxide compounds trirutile family, which known unusual one-dimensional (1D) antiferromagnetic behavior. Through machine learning methods, we develop an understanding how geometric bonding constraints determine crystallization as opposed other ternary structures this space. In combination density functional theory (DFT) calculations, predict 16 previously unreported candidate oxides. successfully prepare one these show it forms disordered rutile structure, under preparation conditions adopted here.