Table 1. Calculated Intrinsic Li1 and Li2 Vacancy Diffusion Barriers for the Nearest-Neighbor (NN) Hops as Shown in Figure 3, Assuming the Vacancy Occupies the Central Ionic Position^a.

			barrier (eV)				barrier (eV)
class	pathway	d (Å)	forward	reverse	pathway	d (Å)	forward	reverse
xy-plane above	VLi1–1 → VLi3	2.91	0.45	0.51	VLi2–1 → VLi3	2.92	0.41	0.47
same xy-plane	VLi1–1 → VLi1	3.00	0.65	0.65	VLi2–1 → VLi1	2.99	0.67	0.67
	VLi1–1 → VLi1	2.79	0.50	0.50	VLi2–1 → VLi1	2.99	0.67	0.67
	VLi1–1 → VLi1	3.00	0.65	0.65	VLi2–1 → VLi1	2.90	0.57	0.57
	VLi1–1 → VLi2	2.89	0.55	0.54	VLi2–1 → VLi1	2.90	0.57	0.57
	VLi1–1 → VLi2	2.90	0.57	0.57	VLi1–1 → VLi2	2.89	0.54	0.55
	VLi1–1 → VLi2	2.99	0.67	0.67	VLi2–1 → VLi1	2.89	0.54	0.55
xy-plane below	VLi1–1 → VLi3	2.91	0.45	0.51	VLi2–1 → VLi3	2.92	0.41	0.47

^aDistances, d, presented in the table were calculated in the perfect crystal reported by Kataoka et al.¹⁴ There are six possible hops in the same xy-plane and one each above and below the xy-plane.