Fig. 1: Generalized stacking fault surfaces and local sodium coordination for O3-type Na(TM)O2 layered oxides. | npj Computational Materials

Fig. 1: Generalized stacking fault surfaces and local sodium coordination for O3-type Na(TM)O2 layered oxides.

From: First-principles computation of dislocation structures and stress-driven phase transformations in layered oxides for Na-ion batteries

Fig. 1

GSFs are shown for all studied phases with TM = Ti (a), Cr (b), Fe (c), Co (d), Mn (e), and Ni (f). The generalized stacking fault energy along the paths denoted by arrows are shown for rhombohedral O3 (g) and monoclinic O´3 (h) structures. The dashed arrows in (e, f) denote a second glide energy barrier (h) for the glide vector r perpendicular to the [0 1 0] direction (along the projection vector between the long JT distorted bond and the glide plane). The local sodium coordination of the non-faulted configuration and the intrinsic stacking fault are shown in (i), corresponding to an O3 (red square) and a P3 (black asterisk) structure, respectively. The unstable stacking faults are additionally shown (pink star), with a distorted square pyramid coordination of the Na-ions, and (blue circle) with an O1 stacking structure.

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