Diffraction Structure — Overcoming Diffusion Limitation of Faradaic Processes: Property-Performance Relationships of 2D Conductive Metal-Organic Framework Cu3(HHTP)2 for Reversible Lithium-Ion Storage

5 measurement groups · 17 results

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

SEM and XRD of processed electrodes

X-ray diffraction and scattering Scanning electron microscopy

Flake-like Cu3(HHTP)2 composite electrode · Electrode

SEM and XRD before/after electrode processing; electrodes contain 60 wt% active material and 40 wt% amorphous carbon/binder.

Geometry: composite electrode on Al foil
Context: processed composite electrode
Measurement source: S-21 · 2.7 SEM and XRD analysis of processed electrodes · Figure S11; Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Maximum active mass loading	0.63 +/- 0.07 mg cm-2	—	+/- 0.07 mg cm-2	Text Exact Reported	S-5 · 1.3 Electrode preparation
Minimum active mass loading	0.48 +/- 0.05 mg cm-2	—	+/- 0.05 mg cm-2	Text Exact Reported	S-5 · 1.3 Electrode preparation

Post-cycling XRD stability comparison in LiPF6 and LiTFSI electrolytes

X-ray diffraction and scattering

Flake-like Cu3(HHTP)2 composite electrode · Electrode

Rod-like and flake-like Cu3(HHTP)2 electrodes after 100 cycles at 100 mA g-1 in 1 M LiPF6 or 1 M LiTFSI in EC:EMC 3:7.

Geometry: cycled composite electrode on Al current collector
Context: post-cycling composite electrode
Measurement source: S-22 and S-28 · 2.8; 2.12 · Figure S13; Figure S22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
LiPF6 electrolyte structural degradation after 100 cycles	XRD intensity drastically decreased in LiPF6-based electrolyte after 100 cycles	—	—	Qualitative Qualitative	S-22 · 2.8 · Figure S13
LiTFSI electrolyte structural stability after 100 cyclesMarked as a best value within this paper	Cu3(HHTP)2 structure preserved in LiTFSI-based electrolyte after 100 cycles	—	—	Qualitative Qualitative	S-22 · 2.8 · Figure S13

In situ XRD during cyclic voltammetry

X-ray diffraction and scattering Voltammetry

Flake-like Cu3(HHTP)2 composite electrode · Electrode

Self-designed in situ cell; electrode on Be disc; Li metal negative electrode; Whatman separator with 200 uL electrolyte; 0.05 mV s-1, 1.7-3.5 V; XRD 8-35 deg 2theta with 90 min scans.

Atmosphere: cell assembled under inert conditions
Geometry: two-electrode Li metal in situ XRD cell with Be current collector
Context: composite electrode during cycling
Measurement source: p008 · Results and Discussion · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Lithiated 001 reflection position	25.6 deg 2theta at ca. 2.0 V	—	—	Text Rounded Reported	p008 · Results and Discussion · Figure 3
Initial 001 reflection position	27.3 deg 2theta	—	—	Text Rounded Reported	p008 · Results and Discussion · Figure 3
Initial interlayer distance from Bragg equation	3.26 Angstrom	0.326 nm	—	Text Rounded Reported	p008 · Results and Discussion · Figure 3
Expanded interlayer distance during lithiationMarked as a best value within this paper	3.48 Angstrom; +7%	7 %	—	Text Rounded Reported	p008 · Results and Discussion · Figure 3

PXRD with LeBail refinement

X-ray diffraction and scattering

Flake-like Cu3(HHTP)2 powder activated at 60 C · Powder

PXRD 4-40 deg 2theta, 0.01 deg step, Cu-Kalpha radiation; LeBail refinement with FullProf based on eclipsed stacking model.

Atmosphere: ambient for ex situ PXRD
Geometry: powder diffraction
Context: pristine powder
Measurement source: S-11 · 2.3 Results of LeBail refinements · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Flake-like a lattice parameter	21.583(4) x 10^-10 m	2.1583 nm	(4) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Flake-like c lattice parameter	3.2001(5) x 10^-10 m	0.32001 nm	(5) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Flake-like refinement space group	P6/mmm (hexagonal)	—	—	SI Table Exact Reported	S-11 · 2.3 · Table S3
Regular hexagonal pore diameter from PXRD modelMarked as a best value within this paper	about 2.16 nm	—	—	Text Approximate	p004 · Results and Discussion · Figure S1; Table S3

PXRD with LeBail refinement

X-ray diffraction and scattering

Rod-like Cu3(HHTP)2 powder activated at 60 C · Powder

PXRD 4-40 deg 2theta, 0.01 deg step, Cu-Kalpha radiation; LeBail refinement with FullProf based on tilted stacking model.

Atmosphere: ambient for ex situ PXRD
Geometry: powder diffraction
Context: pristine powder
Measurement source: S-11 · 2.3 Results of LeBail refinements · Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Rod-like a lattice parameter	21.589(4) x 10^-10 m	2.1589 nm	(4) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Rod-like b lattice parameter	37.569(5) x 10^-10 m	3.7569 nm	(5) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Rod-like beta angle	103.78(4) deg	—	(4) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Rod-like c lattice parameter	3.3137(2) x 10^-10 m	0.33137 nm	(2) in last digit	SI Table Exact Reported	S-11 · 2.3 · Table S3
Rod-like refinement space group	C/2m (monoclinic)	—	—	SI Table Exact Reported	S-11 · 2.3 · Table S3