Fig. 6: Insights from theoretical calculations. | Nature Communications

Fig. 6: Insights from theoretical calculations.

From: Lattice pinning in MoO3 via coherent interface with stabilized Li+ intercalation

Fig. 6: Insights from theoretical calculations.The alternative text for this image may have been generated using AI.

a, b Differential charge density of MoO3 and f-Li0.25MoO3. The blue and red regions represent the depletion and accumulation of charge, respectively. c Layered MoO3 with Mo off-centering and the displacement of Mo ion being shifted toward the orbital center during lithiation. d Differential charge density of c-Li0.25MoO3. e α-MoO3 with constrained lattice eliminates the migration of Mo ions and phase transition during lithiation.

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