Fig. 1: Atomistic modeling of Lattice-matched composite electrolytes between halogen-substituted c-Li2OHCl and oxide solid electrolytes.
From: Lattice-matched antiperovskite-perovskite system toward all-solid-state batteries
a Crystal structure models of antiperovskite c-Li2OHCl, perovskite LLTO, garnet LLZO, and NASICON LATP. Two-color spheres indicate mixed occupancy at the same crystallographic site. The size of each color segment corresponds to the occupancy ratio. b Calculated two-dimensional reciprocal lattice projections for c-Li2OHCl, Li2OHCl/LLTO, Li2OHCl/LLZO, and Li2OHCl/LATP. White patterned dots and numerical indices in each reciprocal lattice projection represent their Miller indices relative to the energetically favorable (100) surface of Li2OHCl. Red, light green, and light blue dots represent projection patterns against the LLTO(001), LLZO(100), and LATP(012) surfaces, respectively. Each projection pattern is overlaid on the white pattern of c-Li2OHCl(100). c Calculated interfacial energies between LLTO(100), LLZO(100), and LATP(012) against c-Li2OHCl(100). d Schematic illustration of the energetically favorable interface between c-Li2OHCl(100) and LLTO(100), showing the effects of fluorine substitution to enhance the lattice matching and coherence of atomic arrangement. e Dependence of halogen substitution on cell volume and formation energy of c-Li2OHCl0.875X0.125 (X: F, Cl, Br, and I). f Dependence of halogen substitution on the interfacial energy between c-Li2OHCl(100) and LLTO(100). Source data are provided as a Source Data file.
