Fig. 6: Atomic configurations of P2-Na2/3Fe1/2Mn1/2O2 and antisite defect positions. | Nature Communications

Fig. 6: Atomic configurations of P2-Na2/3Fe1/2Mn1/2O2 and antisite defect positions.

From: Defect and structural evolution under high-energy ion irradiation informs battery materials design for extreme environments

Fig. 6

a Before structural relaxation. All Na cations are placed at 2d sites initially. The blue arrows indicate the moving directions of some Na cations after relaxation. b After structural relaxation. The Na cations with an asterisk (*) are those moving to the new 2b sites. The labeled TM and Na cations are those used to create antisite pairs. The two figures show some additional atoms at simulation box boundaries for visualization purpose (based on periodic boundary conditions). Large yellow spheres: Na; medium brown spheres: Fe; medium purple spheres: Mn; small red spheres: O.

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