cMOF Evidence Base
Diffraction Structure — Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions

Measurement evidence

Diffraction Structure

Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions · Choi J.Y., Wang M., Check B. et al. · Small · 2023 · 2206988

3 measurement groups · 8 results

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

Synchrotron PXRD with Pawley refinement

X-ray diffraction and scattering

Cu3(TATHB)2 / Cu-TATHB (x = 0) · Pellet

Beamline 17-BM, Advanced Photon Source; lambda = 0.45237 A; fitted against AA eclipsed, slipped, and staggered models.

Context
pristine Cu-TATHB powder
Measurement source
p002 · Synthesis and Characterizations · Figure 1b; Figure S4; Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-TATHB a = b lattice parameter13.2786 A——Table
Exact Reported		S7 · Pawley refinement · Table S1
Cu-TATHB c lattice parameter3.3228 A——Table
Exact Reported		S7 · Pawley refinement · Table S1
Cu-TATHB interlayer spacingpeak at 8.08 deg corresponds to interlayer spacing of 3.21 A——Text
Exact Reported		p002 · Synthesis and Characterizations · Figure 1b
Cu-TATHB low-angle PXRD peak2theta = 2.20 deg, d100 = 11.78 A——Text
Exact Reported		p002 · Synthesis and Characterizations · Figure 1b
Cu-TATHB Pawley Rwp1.29%——Table
Exact Reported		S7 · Pawley refinement · Table S1
Cu-TATHB space groupP6/m——Table
Exact Reported		S7 · Pawley refinement · Table S1

Synchrotron PXRD

X-ray diffraction and scattering

Cu3(HAB)(TATHB) · Pellet

PXRD used to confirm phase retention across solid-solution compositions.

Geometry
powder diffraction
Context
pristine solid-solution powders
Measurement source
p003 · Ligand-based MOF Solid Solutions · Figure 3b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Solid-solution phase retentionall series represent the same hexagonal structure——Qualitative
Qualitative		p003 · Ligand-based MOF Solid Solutions · Figure 3b

PXRD of THQ-containing control attempts

X-ray diffraction and scattering

THQ mixed-ligand control attempts · Powder

Cu3(HAB)x(THQ)2-x and Cu3(TATHB)x(THQ)2-x attempts under ambient, inert, and inert/ethylenediamine conditions; lambda = 1.5418 A.

Atmosphere
ambient/inert
Geometry
powder diffraction
Context
negative control syntheses
Measurement source
S13 · Control experiment · Figure S9
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
THQ solid-solution compatibilityTHQ was incompatible for synthesizing the solid solution——Qualitative
Qualitative		p003 · Ligand-based MOF Solid Solutions · Figure S9