Zhang K.J., Chen T., Oppenheim J.J. et al. · Chemical Science · 2025 · 12416-12420
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.
Two-contact probe measurements have significant contact resistance, which may explain discrepancies with literature conductivity values.
Caveat: Four-probe pellet measurements still do not access intrinsic single-crystal transport.
p003 / journal page 12418 · Results and discussion · Figure S18 · Linked to 2 structured results
PXRD patterns for Zn3(HOTP)2 synthesised under different reported conditions are nearly identical, so PXRD alone cannot unambiguously distinguish topologically 2D and 3D phases.
Caveat: The comparison is qualitative from Figure S1; full recipes for the literature-procedure comparison samples are not reproduced.
p005 · 3. PXRD Comparison · Figure S1 · Linked to 1 structured result
Zn3(HOTP)2 is assigned as a three-dimensional MOF rather than the previously assumed 2D stacked-sheet framework.
Caveat: Single crystals suitable for X-ray diffraction were not available; assignment relies on 3D electron diffraction and superspace refinement.
p003 / journal page 12418 · Results and discussion · Fig. 2 · Linked to 3 structured results
DFT predicts semiconductive behaviour in the ab plane and metallic behaviour along the c direction, but pressed-pellet conductivity remains resistive because grain-boundary resistance likely dominates.
Caveat: No axis-oriented single-crystal conductivity measurement was reported; pellet orientation and interparticle contacts may dominate transport.
p003-p004 / journal pages 12418-12419 · Results and discussion · Fig. 3; Table 1 · Linked to 3 structured results
Activated Zn3(HOTP)2 is microporous with a Type I N2 isotherm, small hysteresis, and minor mesoporous contributions.
Caveat: BJH pore size may be limited by incomplete guest-water removal and BJH model limitations.
p006 · 4. N2 adsorption isotherm · Figure S2 · Linked to 4 structured results
The incommensurate modulation may originate from geometric frustration between preferred pi-stacking distance and Zn-O bond length, or from a Peierls distortion/charge-density-wave state.
Caveat: Authors state further experiments are needed to probe the charge-density-wave hypothesis.
p003 / journal page 12418 · Results and discussion · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Zn3(HOTP)2 | Zn3C36O12H12; also reported as C36 H12 O12 Zn3 in CIFZn2+ ions; two crystallographically independent Zn sites with pseudo-tetrahedral and pseudo-square-pyramidal coordination in the approximant · HOTP (hexaoxidotriphenylene; from H6HOTP, 2,3,6,7,10,11-hexahydroxytriphenylene) | 3D · PristineIncommensurately modulated three-dimensional conductive MOF; superspace group P63/mmc(00gamma)00ss; Zn ions bridge HOTP pi-stacked columns. | p003 / journal page 12418 · Results and discussion · Fig. 2 |
| Zn3(HOTP)2 3-fold commensurate approximant | Zn3(HOTP)2 model; DFT structure given as lattice vectors and atom_frac listZn in disorder-removed 3-fold approximate structure · HOTP linker | 3D · Model SystemComputational model based on the 3-fold commensurate approximant of the electron-diffraction structure. | p017 · 9. DFT Optimized Structure · Table S2 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Activated Zn3(HOTP)2 for N2 sorptionresearch_0402__mat__mat_znhotp2 | Powder · Target Sample · Pristine Framework | Activated at 90 deg C under high dynamic vacuum (<10^-4 mbar) for 24 h before N2 sorption. | p002 · Methods; N2 adsorption isotherms |
| As-synthesised Zn3(HOTP)2 black/dark-blue crystalline powderresearch_0402__mat__mat_znhotp2 | Powder · Target Sample · Pristine Framework | Recovered after solvothermal synthesis and washing with water, ethanol, and acetone; elemental analysis consistent with hydrated formula Zn3HOTP2.9.73H2O.0.65DMF. | p004 · 2. Synthetic Procedures |
| DFT model of Zn3(HOTP)2 3-fold commensurate approximantresearch_0402__mat__mat_znhotp2_dft_approximant | Model · Model System · Model | Geometry optimised with FHI-AIMS; HSE06 calculations on the optimised structure. | p002 · Methods; Computation |
| Zn3(HOTP)2 crystallites for 3D electron diffractionresearch_0402__mat__mat_znhotp2 | Single Crystal · Target Sample · Pristine Framework | Crystallites gently ground and transferred to a TEM grid for 3D ED/MicroED.TEM copper grid with holey carbon film | p002 · Methods; 3D ED data |
| Zn3(HOTP)2 pellets pressed under 3, 6, and 9 tons for four-probe conductivityresearch_0402__mat__mat_znhotp2 | Pellet · Target Sample · Pristine Framework | Pellets measured by four-probe conductivity after pressing under different applied pressures. | p003-p004 / journal pages 12418-12419 · Results and discussion · Table 1 |
| Polycrystalline pressed pellet of Zn3(HOTP)2 for two-contact probe conductivityresearch_0402__mat__mat_znhotp2 | Pellet · Target Sample · Pristine Framework | Pressed pellet measured at room temperature in ambient atmosphere using a home-built two-probe in situ press set-up.Pellet thickness measured after measurement; values not reported. | p003 · Methods; Room temperature conductivity measurements |
| Zn3(HOTP)2 samples synthesised under three reported procedure classes for PXRD comparisonresearch_0402__mat__mat_znhotp2 | Powder · Paper Level Unspecified · Unknown | PXRD comparison of this work's 3D framework sample with samples from literature procedures reported to yield 2D octahedral or 2D square-planar structures; full literature recipes not reproduced in this paper.zero-background silicon crystal plate for PXRD | p005 · 3. PXRD Comparison of Zn3(HOTP)2 Synthesized Under Different Conditions · Figure S1 |
| Zn3(HOTP)2 crystallites imaged by SEMresearch_0402__mat__mat_znhotp2 | Powder · Target Sample · Pristine Framework | SEM imaged crystallites from the solvothermal synthesis. | p002 / journal page 12417 · Results and discussion · Fig. 2e |