Choi J.Y., Wang M., Check B. et al. · Small · 2023 · 2206988
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.
Mechanically blended Cu3(TATHB)2/Cu3(HAB)2 controls do not show the clear monotonic conductivity trend observed for single-phase solid solutions.
Caveat: Physical-mixture values are visual estimates from an SI plot; qualitative no-clear-trend statement is text-reported.
p004 · Tuning of Electronic Properties · Figure S12 · Linked to 5 structured results
Cu3(HAB)x(TATHB)2-x forms a single-phase ligand-based solid-solution series retaining the same hexagonal MOF structure rather than segregated Cu-TATHB/Cu-HAB mixtures.
Caveat: SEM-EDS and NMR establish bulk/linker ratios; local atomic ordering is inferred from uniform mapping and PXRD rather than direct atomic-resolution mixed-linker imaging.
p003 · Ligand-based MOF Solid Solutions · Figure 3; Tables S3-S4 · Linked to 7 structured results
Increasing HAB content continuously narrows the optical bandgap from 0.98 to 0.91 eV and shifts band alignment in the Cu3(HAB)x(TATHB)2-x lattice.
Caveat: Band-alignment energies are partly figure-axis estimates; optical bandgaps are text-reported.
p003 · Ligand-based MOF Solid Solutions · Figure 3c; Figure 5b · Linked to 7 structured results
DFT+U in-plane band structures support the experimental trend, with calculated gaps decreasing from Cu3(TATHB)2 to Cu3(HAB)(TATHB) and metallic Cu3(HAB)2.
Caveat: Out-of-plane bands cross the Fermi level in calculations, but the authors exclude metallic out-of-plane behaviour because in-plane d-pi transport is considered dominant for the 2D system.
p003 · DFT Calculation · Figure 4b-d; Figure S10 · Linked to 3 structured results
THQ-containing HAB/THQ or TATHB/THQ combinations were incompatible with forming the targeted isostructural solid solutions under the tested control conditions.
Caveat: The SI summarises attempted conditions but does not provide a complete standalone recipe for every THQ variant.
p003 · Ligand-based MOF Solid Solutions · Figure S9 · Linked to 1 structured result
Bulk electrical conductivity increases by more than three orders of magnitude, from 4.2 x 10^-8 to 2.9 x 10^-5 S cm^-1, as HAB ratio increases in the solid solution.
Caveat: Intermediate conductivity and activation-energy values are figure-read estimates; endpoints are text-reported.
p004 · Tuning of Electronic Properties · Figure 5c,d · Linked to 7 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu-HAB / Cu3(HAB)2Browse family: Cu₃(HAB)₂ / Cu–HAB | Cu3(HAB)2Copper nodes · HAB (hexaaminobenzene) | 2D · PristineHAB end-member of the Cu3(HAB)x(TATHB)2-x hexagonal series; calculated in-plane electronic structure is metallic. | S2 · Synthesis of Cu3(HAB)x(TATHB)2-x |
| Cu3(HAB)x(TATHB)2-x solid solutions | Cu3(HAB)x(TATHB)2-x, x = 0, 0.5, 1, 1.5, 2Copper nodes · HAB (hexaaminobenzene) and TATHB (triaminotrihydroxybenzene) | 2D · PristineLigand-based binary solid-solution series retaining the same hexagonal MOF structure by synchrotron PXRD. | p003 · Ligand-based MOF Solid Solutions · Figure 3 |
| Cu-TATHB / Cu3(TATHB)2 | Cu3(TATHB)2Copper nodes; Cu(0/I) and Cu(II) components observed by Cu 2p XPS · TATHB (triaminotrihydroxybenzene) | 2D · PristineHexagonal, P6/m, AA eclipsed stacking; a = b = 13.2786 A, c = 3.3228 A by Pawley fit. | p002 · Synthesis and Characterizations · Figure 1; Table S1 |
| Physical mixtures of Cu-TATHB and Cu-HAB | mechanically blended Cu3(TATHB)2 + Cu3(HAB)2Copper nodes in the two MOF components · TATHB and HAB in separate mechanically blended MOF particles | 2D · CompositePhysical mixture control, not a single-phase solid solution. | p004 · Tuning of Electronic Properties · Figure S12 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu3(HAB)0.5(TATHB)1.5research_0441__mat__mat_cu_hab_tathb_solid_solution | Pellet · Target Sample · Pristine Framework | Solid-solution powder from HAB:TATHB feed ratio 1:3, washed, dried, and pressed into pellet for conductivity.Pellet thickness measured by caliper for four-point-probe conductivity. | S10-S12 · Characterizations of Cu3(HAB)x(TATHB)2-x · Tables S3-S4 |
| Cu3(HAB)1.5(TATHB)0.5research_0441__mat__mat_cu_hab_tathb_solid_solution | Pellet · Target Sample · Pristine Framework | Solid-solution powder from HAB:TATHB feed ratio 3:1, washed, dried, and pressed into pellet for conductivity.Pellet thickness measured by caliper for four-point-probe conductivity. | S10-S12 · Characterizations of Cu3(HAB)x(TATHB)2-x · Tables S3-S4 |
| Cu3(HAB)(TATHB)research_0441__mat__mat_cu_hab_tathb_solid_solution | Pellet · Target Sample · Pristine Framework | Solid-solution powder from HAB:TATHB feed ratio 1:1, washed, dried, and pressed into pellet for conductivity.Pellet thickness measured by caliper for four-point-probe conductivity. | S10-S12 · Characterizations of Cu3(HAB)x(TATHB)2-x · Tables S3-S4 |
| Cu3(HAB)2 / Cu-HAB (x = 2)research_0441__mat__mat_cu_hab | Pellet · Target Sample · Pristine Framework | HAB end-member powder from HAB:TATHB stock ratio 1:0, washed, dried, and pressed into pellet for conductivity.Pellet thickness measured by caliper for four-point-probe conductivity. | S10-S12 · Characterizations of Cu3(HAB)x(TATHB)2-x · Tables S3-S4 |
| Cu-TATHB synthetic optimisation productsresearch_0441__mat__mat_cu_tathb | Powder · Target Sample · Pristine Framework | Concentration, base-addition sequence, and reaction-time variants used to optimise crystallinity by PXRD. | p002 · Synthesis and Characterizations · Figures S1-S3 |
| Cu3(TATHB)2 / Cu-TATHB (x = 0)research_0441__mat__mat_cu_tathb | Pellet · Target Sample · Pristine Framework | Hydrothermally synthesised powder, washed with H2O and acetone, dried at 60 deg C under vacuum; pressed into pellet for transport.Pellets pressed in 5 mm diameter circular shape under 1.5 tons for conductivity measurements; thickness measured by caliper. | S2 · Synthesis of Cu-TATHB |
| DFT model Cu3(HAB)2research_0441__mat__mat_cu_hab | Model · Model System · Model | Geometry-optimised periodic model for DFT and DFT+U band calculations. | S3 · DFT calculation |
| DFT model Cu3(HAB)(TATHB)research_0441__mat__mat_cu_hab_tathb_solid_solution | Model · Model System · Model | Geometry-optimised periodic mixed-linker model for DFT and DFT+U band calculations. | S3 · DFT calculation |
| DFT model Cu3(TATHB)2research_0441__mat__mat_cu_tathb | Model · Model System · Model | Geometry-optimised periodic model for DFT and DFT+U band calculations. | S3 · DFT calculation |
| Physically blended Cu-TATHB/Cu-HAB mixturesresearch_0441__mat__mat_physical_mixture_cu_tathb_cu_hab | Pellet · Pristine Control · Composite | Mechanical blends of Cu3(TATHB)2 and Cu3(HAB)2 at varied HAB ratios.Pellet geometry not separately specified; conductivity measured as physical-mixture control. | p004 · Tuning of Electronic Properties · Figure S12 |
| THQ mixed-ligand control attemptsresearch_0441__mat__mat_cu_hab_tathb_solid_solution | Powder · Unknown · Unknown | Attempted Cu3(HAB)x(THQ)2-x and Cu3(TATHB)x(THQ)2-x syntheses under ambient, inert, and inert/ethylenediamine conditions. | S13 · Control experiment · Figure S9 |