Spectroscopy

ex situ PXRD, FTIR and XPS of pristine, lithiated and delithiated anodes

Co4-Ir MOF composite anode · Electrode

Pristine, fully discharged (lithiation) and fully charged (delithiation) anodes compared.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum Li+ per formula unit in proposed mechanism	88 Li+ per unit (C72H42Co4Ir2N6O13)	—	maximum	Text Rounded Reported	6 · Results and Discussion · Figure 4a
pristine C 1s COO binding energy	289.2 eV	—	—	Text Rounded Reported	6 · Results and Discussion · Figure 4d
Li2CO3 C 1s peak after cycling	290.0 eV	—	—	Text Rounded Reported	6 · Results and Discussion · Figure 4d
Li2CO3 Li 1s peak after cycling	55.0 eV	—	—	Text Rounded Reported	6 · Results and Discussion · Figure 4f

As-synthesised Co4-Ir MOF crystal/powder · Powder

FTIR on KBr-mixed pellets over 400-4000 cm-1; TGA under N2 from 25 to 500 C at 5 C min-1.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
anode weight loss after 100 C heat treatment	21.7 wt%	—	—	Text Rounded Reported	2 · Results and Discussion · Figure S4
adsorbed DMF content	11.9 wt%	—	—	Text Rounded Reported	2 · Results and Discussion · Figure S3
Ir(ppy-COOH)3 carboxylic acid FTIR band	1446 cm-1	—	around	Text Approximate	2 · Results and Discussion · Figure 1d
adsorbed water content	9.5 wt%	—	—	Text Rounded Reported	2 · Results and Discussion · Figure S3