Abstract
This work is dedicated to search for promising ion-conducting crystals by using of high-throughput computer screening of the ICSD database of inorganic structures and quantum-mechanical modeling of ion transport. As a result, 246 magnesium-, calcium-, or strontium–oxygen-containing compounds are selected with 1D, 2D, 3D-migration maps of divalent ions that have not yet been studied as to the presence of ion conductivity. For ten structures with the simplest migration channel systems, including such well-known cation conductors, as Mg0.5Ti2(PO4)3, CaAl2O4, Sr0.5Al11O17, quantum-chemical DFT calculations are carried out and cation migration energies are obtained. Among the studied compounds, the structures of Mg3Nb6O11 and Mg3V2(SiO4)3 are characterized by the lowest migration energies of magnesium ions and small band gaps and can be considered as promising cation conductors for application in magnesium batteries.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
