Yang C., Dong R., Wang M. et al. · Nature Communications · 2019 · 3260
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 authors caution that further experiments are required to improve crystalline quality and to unambiguously exclude magnetic secondary phases.
Caveat: This caveat is stated directly in the main article and echoed in peer review.
p007 · Discussion · Linked to 3 structured results
The target material is assigned as a layered, AA-serrated K3Fe2[PcFe-O8] framework with square lattice geometry and 3.3 A interlayer spacing.
Caveat: Authors acknowledge that polycrystallinity and local HRTEM/PXRD do not fully exclude amorphous phases; no CIF was assigned in the prompt.
p002-p003 · Synthesis and structural analysis · Figure 1 · Linked to 5 structured results
XANES/EXAFS and contrast samples were used to argue that FeO and Fe2O3 oxide impurities were not detected in K3Fe2[PcFe-O8].
Caveat: Detection is limited by analytical resolution; the authors do not claim absolute exclusion of all secondary phases.
p003 · Synthesis and structural analysis · Figure 1d-e · Linked to 2 structured results
DFT assigns the AA-serrated stacked model as a narrow-gap semiconductor and predicts the ferromagnetic arrangement to be favoured by about 300 meV.
Caveat: DFT+U/PBE may underestimate band gaps; computational prediction supports but does not prove macroscopic ferromagnetism.
p004 · Electronic structure · Figure 2c-d · Linked to 3 structured results
Counterions reduce accessible porosity: K3Fe2[PcFe-O8] has 206 m2/g BET area and ~1.4 nm pores, while the Li analogue reaches 343 m2/g and ~1.45 nm pores.
Caveat: The Li analogue synthesis is only described as same method and no transport data are reported for it.
p014 · Supplementary Figure 7 · Supplementary Figure 7 · Linked to 4 structured results
The magnetic response is interpreted as blocked superparamagnetism from nanoscale crystallites with ferromagnetic coupling within individual K3Fe2[PcFe-O8] crystallites.
Caveat: The main text explicitly says further experiments are needed to unambiguously exclude magnetic secondary phases; reviewer 2 raised concerns about ferromagnetism vs spin-glass/superparamagnetic scenarios.
p006-p007 · Discussion · Figure 4 · Linked to 5 structured results
The Fe redox state contributes to conductivity because air oxidation increases Fe3+ content and lowers conductivity by 2-3 orders of magnitude.
Caveat: Oxidation experiment is a contrast study; it does not isolate all structural or hydration changes.
p029 · Supplementary Figure 21 · Supplementary Figure 21 · Linked to 3 structured results
K3Fe2[PcFe-O8] behaves as a p-type semiconductor: temperature-dependent conductivity increases non-linearly with temperature, Hall resistance has a positive p-type slope, and TRTS gives high room-temperature mobility.
Caveat: Bulk pellet DC transport is limited by grain boundaries and contact resistance; TRTS mobility is photoinduced/contact-free.
p004-p005 · Charge transport and magnetotransport · Figure 3 · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| K3Fe2[PcFe-O8] layered metal-organic framework | K3Fe2[PcFe-O8].2.2H2O; C32H12.4Fe3K3N8O10.2Fe ions in square-planar iron-bis(dihydroxy) linkages plus Fe in the phthalocyanine core; mixed Fe2+/Fe3+ by XPS · (2,3,9,10,16,17,23,24-octahydroxy phthalocyaninato)Fe (PcFe-OH8) | 2D · PristineLayered pi-d conjugated MOF with square lattice geometry, K+ counterions in pores, and AA-serrated van der Waals layer stacking assigned from PXRD plus DFT. | p001 · Abstract |
| K3Fe2[PcFe-O8] AA-serrated stacked DFT model | K3Fe2[PcFe-O8] stacked modelFe ions in stacked K3Fe2[PcFe-O8] layers · PcFe-O8 model network | 3D · Model SystemAA-serrated stacked layered model; most energetically favoured of the stacking modes considered and matched to PXRD. | p002 · Synthesis and structural analysis · Figure 1b |
| K3Fe2[PcFe-O8] monolayer DFT model | K3Fe2[PcFe-O8] model unit cellThree Fe ions per model unit cell, with K+ counterions · PcFe-O8 model network | 2D · Model SystemSingle-layer model with 10 A vacuum normal to the monolayer. | p006 · Modeling and electronic structure · Supplementary Figure 14 |
| LixFe2[PcFe-O8] lithium-counterion layered MOF analogue | LixFe2[PcFe-O8]Fe ions in phthalocyanine/linkage framework; Li+ counterions · PcFe-OH8-derived phthalocyanine framework | 2D · PristineLayered MOF analogue prepared by the same method as K3Fe2[PcFe-O8] with smaller Li+ counterions; used as porosity comparison. | p014 · Supplementary Figure 7 · Supplementary Figure 7 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| air-oxidised K3Fe2[PcFe-O8]research_0267__mat__mat_k3fe2_pcfe_o8 | Pellet · Target Sample · Doped | K3Fe2[PcFe-O8] exposed to air for one week before conductivity and Fe 2p XPS comparison. | p029 · Supplementary Figure 21 · Supplementary Figure 21 |
| compressed K3Fe2[PcFe-O8] pelletresearch_0267__mat__mat_k3fe2_pcfe_o8 | Pellet · Target Sample · Pristine Framework | 25 mg powder heated at 100 C under vacuum overnight and pressed at 1 GPa at 100 C into an 8 mm split sleeve.polymer film support during pressing; silver-wire four-probe contacts · ~0.59 mm in main text; ~0.592 mm in Supplementary Figure 18 | p007 · Variable-temperature conductivity measurements · Supplementary Figure 18 |
| as-synthesised K3Fe2[PcFe-O8] dark black powderresearch_0267__mat__mat_k3fe2_pcfe_o8 | Powder · Target Sample · Pristine Framework | Filtered, water-soaked, acetone-washed and vacuum-dried powder. | p007 · Typical synthesis of K3Fe2[PcFe-O8] |
| K3Fe2[PcFe-O8] optical pump-THz probe sampleresearch_0267__mat__mat_k3fe2_pcfe_o8 | Thin Film · Target Sample · Pristine Framework | Sample sandwiched between fused silica substrates and measured in transmission under nitrogen.fused silica substrates · ~210 micron thick; O.D. (800 nm) = 2.3 | p007 · Time-resolved THz spectroscopy · Figure 3b-c |
| LixFe2[PcFe-O8] powderresearch_0267__mat__mat_lixfe2_pcfe_o8 | Powder · Target Sample · Pristine Framework | Prepared by the same method as K3Fe2[PcFe-O8] with smaller Li+ counterions; measured after supercritical CO2 drying. | p014 · Supplementary Figure 7 · Supplementary Figure 7 |
| AA-serrated stacked K3Fe2[PcFe-O8] DFT modelresearch_0267__mat__mat_k3fe2_pcfe_o8_model_bulk | Model · Model System · Model | VASP DFT+U/PBE model with Grimme-D2 correction. | p007 · Modeling and electronic structure · Supplementary Figure 17 |
| K3Fe2[PcFe-O8] monolayer modelresearch_0267__mat__mat_k3fe2_pcfe_o8_model_mono | Model · Model System · Model | VASP DFT+U/PBE model.single-layer model with 10 A vacuum | p006 · Modeling and electronic structure · Supplementary Figure 14 |