Spectroscopy — Triazacoronene-Based 2D Conductive Metal–Organic Framework for High-Capacity Lithium Storage

5 measurement groups · 21 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Cu-TAC electrode · Electrode

Cu-TAC electrode analysed at pristine, discharged and charged states across 0.01-3.0 V.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Initial Cu2+ Cu 2p low-energy peak	935.2 eV	—	—	Text Exact Reported	main p.8 · Results and Discussion · Figure S31
Discharged Cu+ Cu 2p low-energy signal	933.0 eV	—	—	Text Exact Reported	main p.8 · Results and Discussion · Figure S31
Pristine N 1s C-N binding energy	401.1 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 5f
Pristine N 1s C=N binding energy	399.7 eV	—	—	Text Exact Reported	main p.7 · Results and Discussion · Figure 5f
Pristine O 1s C=O binding energy	533.7 eV	—	—	Text Exact Reported	main p.8 · Results and Discussion · Figure 5g
Pristine O 1s C-O binding energy	532.0 eV	—	—	Text Exact Reported	main p.8 · Results and Discussion · Figure 5g

as-synthesised Cu-TAC powder · Powder

Comparison of Cu-TAC and 6OH-TAC ligand.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

as-synthesised Cu-TAC powder · Powder

Room-temperature UV-vis-NIR spectrum used to estimate optical band gap.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-TAC optical band gapMarked as a best value within this paper	0.33 eV	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure S24b

as-synthesised Cu-TAC powder · Powder

Cu valence and local coordination fitted against Cu foil, Cu2O and CuO references.

Context: pristine framework
Measurement source: main p.4 · Results and Discussion · Figures 2c-d, S14-S16, Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Cu-C coordination number	CN = 4.00*	—	—	SI Table Exact Reported	SI p.13 · Supplementary Figures and Text · Table S1
EXAFS Cu-C distance	R = 2.67 A (+/- 0.01)	—	+/- 0.01	SI Table Exact Reported	SI p.13 · Supplementary Figures and Text · Table S1
EXAFS Cu-O coordination number	CN = 4.15 (+/- 0.58)	—	+/- 0.58	SI Table Exact Reported	SI p.13 · Supplementary Figures and Text · Table S1
EXAFS Cu-O distance	R = 1.93 A (+/- 0.02)	—	+/- 0.02	SI Table Exact Reported	SI p.13 · Supplementary Figures and Text · Table S1
EXAFS fit R factor	R factor = 0.0157	—	—	SI Table Exact Reported	SI p.13 · Supplementary Figures and Text · Table S1
Dominant Cu valence from XANES	Cu ions mainly exhibit +2 valence in Cu-TAC	—	—	Text Qualitative	main p.4 · Results and Discussion · Figure 2c

as-synthesised Cu-TAC powder · Powder

Elemental composition, Cu valence, paramagnetic signal, thermal decomposition and crystallinity after water/electrolyte immersion.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EDS atomic percentage C	C 59.8 At%	—	—	Figure Axis Rounded Reported	SI p.14 · Supplementary Figures and Text · Figure S18
EDS atomic percentage Cu	Cu 3.6 At%	—	—	Figure Axis Rounded Reported	SI p.14 · Supplementary Figures and Text · Figure S18
EDS atomic percentage N	N 14.3 At%	—	—	Figure Axis Rounded Reported	SI p.14 · Supplementary Figures and Text · Figure S18
EDS atomic percentage O	O 22.4 At%	—	—	Figure Axis Rounded Reported	SI p.14 · Supplementary Figures and Text · Figure S18
Cu-TAC EPR g factor	g = 2.09	—	—	Text Exact Reported	main p.4 · Results and Discussion · Figure S21
6OH-TAC EPR g factor	g = 2.00	—	—	Figure Axis Rounded Reported	SI p.16 · Supplementary Figures and Text · Figure S21
PXRD stability after immersion	crystallinity maintained after 24 h in aqueous solution and electrolyte	—	—	Text Qualitative	main p.4 · Results and Discussion · Figure S23
Cu-TAC decomposition temperature	up to 300 degC	573.15 K	up to	Text Approximate	main p.4 · Results and Discussion · Figure S22