Yadav A., Panda D.K., Zhang S. et al. · ACS Applied Materials and Interfaces · 2020 · 40613-40619
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 evacuated MOF has low apparent porosity/surface area despite being a 3D framework.
Caveat: N2 sorption gives low BET surface area; the paper compares it to nonporous conductive 3D MOFs.
p005 · Thermogravimetric and Porosity Analyses · Figure S7 · Linked to 3 structured results
The reported pellet conductivity may underestimate actual MOF conductivity because two-probe pressed-pellet measurements include grain-boundary and contact resistances.
Caveat: The magnitude of underestimation is not quantified for this material.
p007 · Electrical Conductivity · Linked to 2 structured results
The Ag-HATHCN-triflate framework is presented as a new intrinsically conductive 3D MOF with high 3D-framework conductivity.
Caveat: Conductivity measured on pressed pellets by two-probe method; authors note contact and grain-boundary resistance can underestimate intrinsic conductivity.
p004/p007 · Results overview; Electrical Conductivity · Table S1 · Linked to 3 structured results
The MOF is about a million-fold more conductive than free HATHCN because it combines enhanced ligand electron density with a more effective Ag-HATHCN charge-transport pathway.
Caveat: Mechanistic attribution is interpretive but supported by EPR, optical, electrochemical, and DFT data.
p007 · Electrical Conductivity · Figure S11 · Linked to 4 structured results
Partial HATHCN radical-anion character in the MOF arises from partial electron/charge transfer from TfO- anions involved in anion-pi interaction and/or Ag/HATHCN MLCT.
Caveat: The paper infers equal radical-anion character per ligand from symmetry/coordination environment; direct spin quantification is bulk EPR.
p006 · Redox and Optical Properties · Figure 2 · Linked to 5 structured results
Overlapping Ag4d and ligand 2p orbitals support possible through-bond charge transport along staircase-like Ag-HATHCN chains.
Caveat: DFT supports orbital overlap and a pathway, but measured pellet conductivity does not directly isolate microscopic transport direction.
p007 · Electronic Band Structure · Figure 3 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [Ag2(HATHCN)(CF3SO3)2]n metal-organic framework | [Ag2(HATHCN)(CF3SO3)2]n; crystallographic solvated asymmetric formula reported as [Ag2(HATHCN)(CF3SO3)2.(CH3NO2)] MOF / C11H3AgF3N7O5S per asymmetric formula in SI tableAg+ ions coordinated to HATHCN core N atoms, terminal cyano groups, and TfO- anions. · 1,4,5,8,9,12-hexaazatriphenylene-2,3,6,7,10,11-hexacarbonitrile (HATHCN). | 3D · PristineTetragonal I-4 2 d / I42d 3D framework with staircase-like [-Ag+-HATHCN-]infinity coordination chains; asymmetric unit contains 0.5 HATHCN, one Ag+, one TfO-, and disordered MeNO2. | p004 · Syntheses and Crystal Structures · Figure 1 |
| Silver triflate control | AgCF3SO3Ag+ salt precursor/control. · None. | 0D · Model SystemIonic precursor control used for cyclic voltammetry. | p005 · Redox and Optical Properties · Figure S9 |
| Free HATHCN ligand control | C18N12None. · HATHCN molecular solid. | 0D · Model SystemTrigonal R -3 c molecular crystal; planar HATHCN molecules form offset pi-stacks with a 3.18 A interlayer distance between overlapping edges. | p004 · Syntheses and Crystal Structures · Figure S2 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| AgOTf cyclic-voltammetry controlresearch_0074__mat__agotf_control | Unknown · Pristine Control · Model | AgOTf control measured by CV under the same electrolyte/reference-electrode context.Glassy carbon working electrode CV cell | p005 · Redox and Optical Properties · Figure S9 |
| Free HATHCN ligand powder/crystalsresearch_0074__mat__hathcn_ligand_control | Powder · Pristine Control · Model | HATHCN ligand synthesised by literature condensation protocol; SXRD-quality crystals obtained by slow evaporation from MeCN. | S-2 · Ligand and MOF Synthesis |
| In-situ pressed HATHCN ligand pelletresearch_0074__mat__hathcn_ligand_control | Pellet · Pristine Control · Model | Free HATHCN pressed as pellet under the same two-probe method used for the MOF.Ag-painted stainless-steel rods in a snugly fit Teflon tube · Measured from rod-length difference; individual values not reported. | S-3 · Electrical Conductivity Measurements |
| As-synthesised orange [Ag2(HATHCN)(CF3SO3)2]n crystalsresearch_0074__mat__ag2_hathcn_tfo_mof | Single Crystal · Target Sample · Pristine Framework | Room-temperature orange crystals precipitated from MeNO2 solution; washed with MeNO2 before drying/activation for bulk analyses. | S-2 · Ligand and MOF Synthesis |
| [Ag2(HATHCN)(CF3SO3)2]n paste on glassy carbon electroderesearch_0074__mat__ag2_hathcn_tfo_mof | Electrode · Target Sample · Pristine Framework | MOF/MeNO2 paste mounted on glassy carbon electrode for solid-state cyclic voltammetry.Glassy carbon working electrode | S-2 · General Materials and Methods |
| DFT model of [Ag2(HATHCN)(CF3SO3)2]nresearch_0074__mat__ag2_hathcn_tfo_mof | Model · Model System · Model | Periodic DFT model derived from the crystal structure; PBE geometry optimisation followed by HSE06 single-point electronic structure.not_applicable · Primitive cell contains 192 atoms. | S-3 · Density Functional Theory Calculations |
| Evacuated [Ag2(HATHCN)(CF3SO3)2]n bulk materialresearch_0074__mat__ag2_hathcn_tfo_mof | Powder · Target Sample · Pristine Framework | Crystals washed with MeNO2 and dried/heated at 100 C under vacuum for 6 h to obtain evacuated bulk material. | S-2 · Ligand and MOF Synthesis |
| In-situ pressed [Ag2(HATHCN)(CF3SO3)2]n pelletresearch_0074__mat__ag2_hathcn_tfo_mof | Pellet · Target Sample · Pristine Framework | ca. 2.5 mg material pressed between silver-coated steel rods at 200 MPa for 1 min; area A = 0.057 cm2.Ag-painted stainless-steel rods in a snugly fit Teflon tube · Measured from rod-length difference; individual values not reported. | S-3 · Electrical Conductivity Measurements |