Novel Mg-ion conductive oxide of μ-cordierite Mg(0.6)Al(1.2)Si(1.8)O(6)

Solid electrolytes with high Mg-ion conductivity are required to develop solid-state Mg-ion batteries. The migration energies of the Mg(2+) ions of 5,576 Mg compounds tabulated from the inorganic crystal structure database (ICSD) were evaluated via high-throughput calculations. Among the computational results, we focused on the Mg(2+) ion diffusion in Mg(0.6)Al(1.2) Si(1.8)O(6), as this material showed a relatively low migration energy for Mg(2+) and was composed solely of ubiquitous elements. Furthermore, first-principles molecular dynamics calculations confirmed a single-phase Mg(2+) ion conductor. The bulk material with a single Mg(0.6)Al(1.2)Si(1.8)O(6) phase was successfully prepared using the sol-gel method. The relative density of the sample was 81%. AC impedance measurements indicated an electrical conductivity of 1.6 × 10(−6) Scm(−1) at 500°C. The activation energy was 1.32 eV, which is comparable to that of monoclinic-type Mg(0.5)Zr(2)(PO(4))(3).