Diffraction Structure

PXRD/FT-IR chemical stability tests

as-prepared Cu-TBC black powder · Powder

Immersion in acidic, alkaline and organic solvents for 72 h; PXRD and FT-IR compared before/after

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Strong-acid crystallinity retention	retained crystallinity after immersion in 1 M H2SO4 for 3 days	—	—	Text Exact Reported	p002 · Chemical stability · Fig. S7
Broad solvent stability	negligible PXRD/FT-IR changes after treatment in acidic, alkaline and common organic solvents for 72 h	—	—	Text Exact Reported	p002 · Chemical stability · Fig. S7

as-prepared Cu-TBC black powder · Powder

Cu-target PXRD; Pawley refinement in Material Studio/Reflex; room temperature

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley unit cell a	a = b = 20.18 Angstrom	—	—	Text Rounded Reported	p002 · Structure characterisation · Fig. 1b
Pawley unit cell c	c = 3.30 Angstrom	—	—	Text Rounded Reported	p002 · Structure characterisation · Fig. 1b
Pawley Rp	Rp = 3.33%	—	—	Text Exact Reported	p002 · Structure characterisation · Fig. 1b
Pawley Rwp	Rwp = 4.18%	—	—	Text Exact Reported	p002 · Structure characterisation · Fig. 1b
PXRD indexed minor peaks	10.06, 14.90, 17.76 and 26.79 deg assigned to (200), (300), (220) and (001)	—	—	Text Rounded Reported	p002 · Structure characterisation · Fig. 1b
PXRD (100) peak	intense (100) peak at 4.96 deg 2theta	—	—	Text Rounded Reported	p002 · Structure characterisation · Fig. 1b
Refined space group	P6	—	—	Text Exact Reported	p002 · Structure characterisation · Fig. 1b