. 2023 Nov 21;14(47):10685–10692. doi: 10.1021/acs.jpclett.3c02850

Table 1. Pb–Pb Distances ^aPb₁–Pb₂ and ^aPb₂–Pb₃ at 0 K and the Averaged Pb–Pb Distances ^bPb₁–Pb₂ and ^bPb₂–Pb₃ at 300 K around the Anion-Substituted Site (See Figure 1).

	^aPb₁–Pb₂ (Å)	^aPb₂–Pb₃ (Å)	^bPb₁–Pb₂ (Å)	^bPb₂–Pb₃ (Å)
FAPbI₃	6.35	6.50	6.32	6.46
I_BF₄	6.98	6.56	6.80	6.52
I_PF₆	7.26	6.61	7.16	6.60
I_SCN	6.57	6.51	6.52	6.49

Table 1. Pb–Pb Distances aPb1–Pb2 and aPb2–Pb3 at 0 K and the Averaged Pb–Pb Distances bPb1–Pb2 and bPb2–Pb3 at 300 K around the Anion-Substituted Site (See Figure 1).