Jiang Y., Oh I., Joo S.H. et al. · Journal of the American Chemical Society · 2020 · 18346-18354
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.
Cu3(TABTO)2 is assigned as a 2D hexagonal MX2Y2-type framework with AA' stacking.
Caveat: Cu3(TABTO)2-Ar also contains Cu metal peaks; structure assignment combines XRD and DFT.
18348 · Results and Discussion · Figure 1 · Linked to 5 structured results
The metallic property of iodine-doped Cu3(TABTO)2-Ar is mainly attributed to copper metal and gamma-CuI, since iodine-doped Cu3(TABTO)2-Air-1 is insulating despite Cu(II) reduction and iodine incorporation.
Caveat: The statement is authors' interpretation from the Air-1 control and phase evidence; no microscopic percolation model is quantified.
S32 · Cu2p XPS spectra · Figure S21 · Linked to 4 structured results
Partial Cu(II) to Cu(I) reduction is linked to oxidation of the TABTO ligand, including NH2-to-NH/C=NH conversion.
Caveat: Combines spectroscopy, CV thermodynamic reasoning and DFT fragment models.
S23 · Explanations of structure and electrical conductivity · Figures S13 and S18 · Linked to 6 structured results
Oxygen availability during synthesis controls copper metal formation: Ar synthesis and unstirred air synthesis form copper metal, while air with vigorous stirring does not.
Caveat: Mechanism inferred from XRD and interfacial-film argument rather than direct dissolved-oxygen quantification.
18352 · Conclusions · Figure 3 · Linked to 3 structured results
Iodine doping turns the Cu3(TABTO)2-Ar pellet into a metallic p-type conductor at room temperature.
Caveat: Conductivity enhancement is not intrinsic to iodine exposure alone because iodine-doped Air-1 remains insulating.
18352 · Conclusions · Figure 5 · Linked to 6 structured results
DFT suggests oxidised Cu3(TABTO)2 should transport holes more readily out-of-plane through the VBM than in-plane.
Caveat: Prediction is for ideal/modeled framework, while the best experimental conductor contains iodine-derived guests and copper/copper iodide phases.
18349 · Results and Discussion · Figure 2 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu3(TABTO)2 metal-organic framework | Cu3(TABTO)2; elemental-analysis model [C12H12N6O6Cu3.(H2O)4]nCu, mixed Cu(II)/Cu(I) depending on sample and treatment · 1,3,5-triamino-2,4,6-benzenetriol (TABTO) | 2D · Pristine2D hexagonal MX2Y2-type framework; AA' stacking assigned by XRD/DFT; calculated unit cell a = b = 13.41 Angstrom, c = 6.43 Angstrom, alpha = beta = 90 deg, gamma = 120 deg. | 18348 · Results and Discussion · Figure 1 |
| Iodine-doped Cu3(TABTO)2-Ar | Iodine-doped Cu3(TABTO)2-Ar with I3- and gamma-CuI guest speciesCu in Cu3(TABTO)2 framework; iodine doping converts much Cu(II) to Cu(I) and forms CuI · TABTO-derived framework; amine groups oxidised to C=NH after iodine exposure | 2D · PristineCu3(TABTO)2-Ar framework retained after iodine doping; I3- and CuI present in pores according to synchrotron XRD/XPS/Raman. | S22 · Synchrotron XRD data · Figure S12 |
| Ideal Cu3(TABTO)2 AA' stacking model | Cu3(TABTO)2Ideal Cu(NH2)2O2 Cu sites · TABTO-derived ligand | 2D · Model SystemDFT model with AA' stacking in the magnetic ground state. | S7 · Density functional theory calculations |
| Mixed-valence pristine Cu3(TABTO)2 model | Cu3(TABTO)2 with Cu(NH2)2O2 and Cu(NH2)(NH)O2 subunitsMixture of square-planar Cu(II)-like and trigonal-planar Cu(I)-like sites · Partly oxidised TABTO-derived ligand | 2D · Model SystemDFT model closer to experimental pristine Cu3(TABTO)2 with mixed square-planar/trigonal-planar subunits. | S23 · Explanations of structure and electrical conductivity · Figure S14 |
| Cu(NO3)2 and TABTOate precursor redox system | Cu(NO3)2 plus 1,3,5-triamino-2,4,6-benzenetriolate in aqueous KClCu(II)/Cu(I) solution redox couple · 1,3,5-triamino-2,4,6-benzenetriolate | unknown · UnknownSolution precursor system, not a MOF. | S29 · Cyclic voltammograms · Figure S18 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Pristine Cu3(TABTO)2-Air-1 pelletresearch_0057__mat__mat_cu_tabto2 | Pellet · Pristine Control · Pristine Framework | Bulk compressed pellet used for four-probe conductivity comparison. | 18349 · Results and Discussion |
| Cu3(TABTO)2-Air-1 powderresearch_0057__mat__mat_cu_tabto2 | Powder · Target Sample · Pristine Framework | Synthesised in air with vigorous stirring; no Cu metal signal in XRD. | 18349 · Results and Discussion · Figure 3 |
| Cu3(TABTO)2-Air-2 powderresearch_0057__mat__mat_cu_tabto2 | Powder · Target Sample · Pristine Framework | Synthesised in air without stirring; Cu metal formed by XRD. | 18349 · Results and Discussion · Figure 3 |
| Pristine Cu3(TABTO)2-Ar pelletresearch_0057__mat__mat_cu_tabto2 | Pellet · Pristine Control · Pristine Framework | Pressed pellet for electrical measurements; Ti/Au four-terminal contacts.5 x 8 mm and 0.15 mm thick | S2 · Methods |
| Cu3(TABTO)2-Ar powderresearch_0057__mat__mat_cu_tabto2 | Powder · Target Sample · Pristine Framework | Synthesised under Ar; as-obtained powder contains Cu metal peaks by XRD. | 18347 · Results and Discussion · Figure 1b |
| Cu(NH2)2O2 fragment modelresearch_0057__mat__mat_model_mixed_valence_cu_tabto2 | Model · Model System · Model | Fragment DFT model for ideal square-planar Cu site. | S23 · DFT calculations · Figure S13 |
| Cu(NH2)(NH)O2 fragment modelresearch_0057__mat__mat_model_mixed_valence_cu_tabto2 | Model · Model System · Model | Fragment DFT model for oxidised ligand / reduced Cu site. | S23 · DFT calculations · Figure S13 |
| Iodine-doped Cu3(TABTO)2-Air-1 pelletresearch_0057__mat__mat_cu_tabto2 | Pellet · Target Sample · Doped | Cu3(TABTO)2-Air-1 powder iodine-doped and pressed at 1.2 GPa at room temperature. | 18350 · Results and Discussion |
| Iodine-doped Cu3(TABTO)2-Ar pelletresearch_0057__mat__mat_iodine_doped_cu_tabto2_ar | Pellet · Target Sample · Doped | Powder pressed at 1.2 GPa at room temperature; used for four-probe, temperature-dependent conductivity, optical conductivity and Hall measurements.8 x 8 mm2 and 0.20 mm thick for Hall measurement | 18350 · Results and Discussion · Figure 5 |
| Iodine-doped Cu3(TABTO)2-Ar powderresearch_0057__mat__mat_iodine_doped_cu_tabto2_ar | Powder · Target Sample · Doped | Cu3(TABTO)2-Ar powder exposed to iodine vapour, washed with n-hexane and dried under vacuum. | 18350 · Results and Discussion · Figure 4 |
| Ideal Cu3(TABTO)2 AA' modelresearch_0057__mat__mat_model_ideal_cu_tabto2_aa_prime | Model · Model System · Model | VASP DFT model with AA' stacking and magnetic ground state. | S7 · Density functional theory calculations |
| Mixed-valence pristine Cu3(TABTO)2 DFT modelresearch_0057__mat__mat_model_mixed_valence_cu_tabto2 | Model · Model System · Model | Bulk DFT model with four Cu(NH2)2O2 squares and two Cu(NH2)(NH)O2 subunits. | S25 · Figure S14 · Figure S14 |
| Cu(NO3)2 and TABTOate aqueous CV solutionsresearch_0057__mat__mat_precursor_redox_system | Unknown · Paper Level Unspecified · Unknown | 1 mM analytes in 1 M KCl aqueous solution measured in air.platinum working electrode | S29 · Cyclic voltammograms · Figure S18 |