. Author manuscript; available in PMC: 2025 Aug 25.

Published before final editing as: Nat Catal. 2025 Jul 15:10.1038/s41929-025-01367-w. doi: 10.1038/s41929-025-01367-w

Extended Data Table 2 |.

Mössbauer parameters of ⁵⁷Fe sites employed in the simulations

Site	S	δ (mm/s)	\|ΔE_Q\| (mm/s)	η	A/g_nβ_n (T)	Note
I	0	0.45(2)^b	1.16(2)^b,c	-	-	[Fe₄S₄]²⁺
II	½	0.50^a	+1.32^a	0.8^a	[−23.1, −23.7, −20.2]^a	[Fe₄S₄]⁺, the Fe^II/Fe^III pair
III	½	0.58^a	+1.89^a	0.32^a	[+19.3, +9.8, +6.3]^a	[Fe₄S₄]⁺, the Fe^II/Fe^II pair
IV	2	0.80(1)^b	3.30(2)^b,c	-	-	Mononuclear Fe^II_A
V	2	1.15(1)^b	2.19(2)^b,c	-	-	Mononuclear Fe^II_B
VI	2	1.20(1)^b	3.12(2)^b,c	-	-	Mononuclear Fe^II_C

The spectral simulation parameters for the [Fe₄S₄]⁺ cluster are adapted from ref. 51.

The values included in the parentheses indicate the uncertainty of the simulation parameters.

The signs of |ΔE_Q| are not determined.