The Mg 2+ and Na + Bonding in Lithium Carbonate From the First‐Principles Calculations

The energy characteristics, electronic structure, band structure, and mechanical properties of pure lithium carbonate (Li 2 CO 3 ) and Mg‐ and Na‐containing crystals were studied using the Cambridge Sequential Total Energy Package (CASTEP). The results indicate that pure Li 2 CO 3 crystals are energetically stable, suggesting that crystallization methods may be employed to promote the crystallization of Li 2 CO 3 from salt lake brine by controlling the oversaturation of the solution and other conditions. Due to differences in bonding strength, in Mg‐containing salt lake brine, impurities such as Mg can be removed by using hydroxide reagent ions. Through the assessment of mechanical properties, we found that the Mg crystals exhibited stronger directional bonding characteristics compared to the intrinsic Li 2 CO 3 .