Chen G., Gee L.B., Xu W. et al. · Journal of the American Chemical Society · 2020 · 21243-21248
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
The conductivity decrease after air oxidation and after chemical reduction is not attributed to major framework structural degradation by PXRD.
Caveat: PXRD can miss local structural/electronic changes; the authors note subtle electronic changes around Fe may contribute.
21246 · main text · Figures S9, S13, S15 · Linked to 4 structured results
FeTHQ is identified as a dual mixed-valence system because both Fe and the THQ ligand show mixed-valence characteristics.
Caveat: THQ ligand charge is calculated from charge neutrality assuming no other counterions in the as-prepared framework.
21246 · main text · Table S4 · Linked to 3 structured results
The relatively low BET surface area is likely caused by severe interparticle growth limiting pore access and leaving absorbed solvent in pores.
Caveat: This is the authors' attribution based on morphology and adsorption/TGA data.
21244 · main text · Figures 2c, 2d, S5, S7 · Linked to 3 structured results
The FeTHQ results show that square-planar conjugation is not mandatory for efficient long-range charge transport in conductive MOFs; nonplanar octahedral coordination can support 3D transport.
Caveat: Demonstrated for this FeTHQ framework; broader design generalisation is the authors' interpretation.
21246 · conclusion · Linked to 4 structured results
Redox hopping is the primary conduction mechanism for FeTHQ, and high conductivity requires a balanced, spatially even distribution of different valence states.
Caveat: The mechanistic assignment is inferred from redox-state dependence and spectroscopy; the authors caution that heterogeneous chemical reduction can create uneven intraparticle valence distributions.
21246 · main text · Figures 5, S14, S15 · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| FeTHQ | Framework: Fe8(C6O6)6; SI assumed solvated formula: Fe8(C6O6)6(H2O)10(DMF)1.6Fe octamer / octahedral FeO6 coordination with Fe-O-Fe apex-sharing geometry · Tetrahydroxy-1,4-quinone (THQ), represented as deprotonated C6O6 in the framework | 3D · PristineCubic 3D conductive MOF; Rietveld-refined Pm-3 structure with a = 10.5457(2) A. | 21243 · abstract and main text · Figure 1 |
| FeTHQ DFT model | Fe8(C6O6)6 model frameworkFe and O atoms in the crystallographic FeTHQ framework · C6O6 / THQ-derived linker in the model framework | 3D · Model SystemPeriodic DFT model based on the refined cubic FeTHQ framework. | 21244 · main text · Figure 3 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| FeTHQ activated for BETresearch_0066__mat__mat_fethq | Powder · Target Sample · Pristine Framework | Degassed at 60 deg C for 2 h followed by 100 deg C for 8 h. | S2 · Activation of FeTHQ for BET |
| FeTHQ composite coin-cell cathoderesearch_0066__mat__mat_fethq | Electrode · Composite Sample · Composite | Cathode made by mixing FeTHQ powder, Super C65 carbon black, and PVDF binder.Coin cell with Li metal anode | S12 · Figure S16 caption · Figure S16 |
| FeTHQ periodic DFT modelresearch_0066__mat__mat_fethq_model | Model · Model System · Model | Refined FeTHQ crystal model used for electronic-structure calculations. | S3 · DFT calculations |
| FeTHQ_oxresearch_0066__mat__mat_fethq | Pellet · Target Sample · Pristine Framework | FeTHQ exposed to ambient air for 2 weeks; pelletised for conductivity comparison. | 21246 · main text · Figure 5a and Figure S9 |
| FeTHQ as-prepared pressed pelletresearch_0066__mat__mat_fethq | Pellet · Target Sample · Pristine Framework | Cold isostatic pressed pellet; crystallinity preserved during pressing.~200 um thick with a diameter of 1/4 inch | S2 · Conductivity measurement · Figure S8 |
| FeTHQ as-prepared powderresearch_0066__mat__mat_fethq | Powder · Target Sample · Pristine Framework | Solvothermal dark-navy powder; washed, vacuum dried, and stored in glovebox. | S2 · Synthesis of FeTHQ |
| FeTHQ_red0.5research_0066__mat__mat_fethq | Pellet · Target Sample · Doped | 100 mg as-prepared FeTHQ reduced with 0.5 mL of 0.2 M sodium naphthalenide in THF; pellet conductivity compared. | 21245 · Figure caption · Figure 5a |
| FeTHQ_red2research_0066__mat__mat_fethq | Pellet · Target Sample · Doped | 100 mg as-prepared FeTHQ reduced with 2 mL of 0.2 M sodium naphthalenide in THF; pellet conductivity compared. | 21245 · Figure caption · Figure 5a |
| FeTHQ_red4research_0066__mat__mat_fethq | Pellet · Target Sample · Doped | 100 mg as-prepared FeTHQ reduced with 4 mL of 0.2 M sodium naphthalenide in THF; pellet conductivity and Mossbauer measured. | 21246 · main text · Figure 5d and Table S4 |
| FeTHQ_redox0.5research_0066__mat__mat_fethq | Pellet · Target Sample · Doped | Air-oxidised FeTHQ_ox reduced with 0.5 mL of 0.2 M sodium naphthalenide in THF. | S11 · Figure S14 caption · Figure S14 |
| FeTHQ_redox2research_0066__mat__mat_fethq | Pellet · Target Sample · Doped | Air-oxidised FeTHQ_ox reduced with 2 mL of 0.2 M sodium naphthalenide in THF. | S12 · Figure S15 caption · Figure S15 |