Distribution of Cations in FeSbO4: A Computer Modeling Study

Computer modeling techniques based on density functional theory (DFT) are used to explore the cation distribution in the important mixed metal oxide material FeSbO4. Supercells of different sizes are studied, where all possible cationic configurations are calculated. The most prominent feature of the cation distribution is that Fe and Sb strongly prefer to alternate along the c-axis chains of edge-sharing octahedra, but these chains are connected laterally to each other with considerable disorder.