Table 2. Calculated Intrinsic Li3 Vacancy Diffusion Barriers for the NN Hops as Shown in Figure 3, Assuming the Vacancy Occupies the Central Ionic Position^a.

			barrier (eV)
class	pathway	d (Å)	forward	reverse
xy-plane above	VLi3–1 → VLi1	2.91	0.51	0.45
	VLi3–1 → VLi1	2.91	0.51	0.45
	VLi3–1 → VLi2	2.92	0.47	0.41
xy-plane below	VLi3–1 → VLi1	2.91	0.51	0.45
	VLi3–1 → VLi1	2.91	0.51	0.45
	VLi3–1 → VLi2	2.92	0.47	0.41

^aDistances presented in the table were calculated from the perfect crystal reported by Kataoka et al.¹⁴ There were three possible hops each in the xy-planes above and below the xy-plane.