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The structural and electronic properties and thermal stability of a new series of sulfur‐containing compounds (A2Ti6S13 [A = Li+, Na+, or K+]) are studied using density functional theory (DFT). The calculated equilibrium lattice parameters are larger compared to their oxide counterparts, Li2Ti6O13, Na2Ti6O13, and K2Ti6O13. These new compounds are thermodynamically stable with standard molar formation...
The prediction of a new lithium compound, Li2Sn6O13, is made from a combined first‐principles and classical force‐field approach. The electronic, structural, and mechanical properties of monoclinic Li2SnO3, Li2Ti6O13, and Li2Sn6O13 are explored. The calculated results for the equilibrium lattice parameters are in agreement with the available experimental data. The thermodynamic stabilities of Li2...
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