Diffraction Structure — Discovery of Dual Ion-Electron Conductivity of Metal-Organic Frameworks via Machine Learning-Guided Experimentation

2 measurement groups · 4 results

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

MOF 1 as-synthesised crystals/pellet · Pellet

PXRD collected with Cu Kalpha radiation over 5-50 deg 2theta with 0.02 deg step; structure assignment compared to simulated PXRD from CIFs.

Context: pristine framework
Measurement source: 1147 · 4.2.1 Structural and Compositional Characterization · Figure 4; Figure S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Activated samples extra PXRD peak	extra peak at 9.03 degrees 2-theta	—	—	Caption Exact Reported	S10 · PXRD of activated 1 and 2 · Figure S5
MOF 1 space group	F-43c	—	—	Text Exact Reported	1147 · 4.2.1 Structural and Compositional Characterization · Figure 4

MOF 2 as-synthesised crystals/pellet · Pellet

PXRD collected with Cu Kalpha radiation over 5-50 deg 2theta with 0.02 deg step; structure assignment compared to simulated PXRD from CIFs.

Context: pristine framework
Measurement source: 1147 · 4.2.1 Structural and Compositional Characterization · Figure 4; Figure S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 tetrahedral cage inner diameter	approximately 12.5 A	—	—	Text Approximate	1147 · 4.2.1 Structural and Compositional Characterization · Figure 4b
MOF 2 space group	Fd-3c	—	—	Text Exact Reported	1147 · 4.2.1 Structural and Compositional Characterization · Figure 4