DFT-guided flux synthesis of a family of layered titanates crystallizing in the lepidocrocite structure type

K0.72Fe0.72Ti1.28O4, a layered mixed-metal oxide belonging to the lepidocrocite structure type, was grown out of a molten KCl-KF mixture at 800 degrees C. The compound crystallizes in orthorhombic space group Cmcm and exhibits two-dimensional layers, composed of mixed Fe/Ti octahedra, separated by K ions that occupy the interlayer layer space and maintain charge balance. The targeted flux synthesis of the Ni, Cu, and Zn analogs was carried out after density functional theory (DFT) calculations predicted their formation to be energetically favorable, yielding K0.77Ni0.38Ti1.62O4, K0.77Cu0.38Ti1.62O4, and K0.73Zn0.36Ti1.64O4. All four compositions can be prepared via con-ventional solid-state technique by mixing and heating stoichiometric amounts of KNO3, appropriate transition metal oxide precursors, and TiO2.