Liu Z., Liu T., Savory C.N. et al. · Advanced Functional Materials · 2020 · 2003106
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.
All three OMCP freestanding pellets have low thermal conductivities below 2 W m-1 K-1, supporting thermoelectric relevance.
Caveat: Thermal conductivity was measured by Raman thermometry; full experimental details are in the SI.
7 · 2.4 Thermoelectric Characterization · Table 2 · Linked to 3 structured results
The paper reports no gas-sorption porosity measurements and no electrochemical application testing; the conductive evidence is thermoelectric/electronic transport in pressed OMCP pellets.
Caveat: Absence determined from main/SI read-through and keyword search for porosity/electrochemistry-relevant sections.
7 · 2.4 Thermoelectric Characterization
After purification, the OMCP backbones are best assigned as charge-neutral radical polymers rather than ionically counter-balanced polyanions with significant Na counter-cations.
Caveat: The conclusion combines purification-dependent XPS, XRF absence of Na/counter-cations, EDS/XRF stoichiometry, and radical vibrational signatures.
5 · 2.2 · Scheme 2 · Linked to 7 structured results
Organic ligand modification tunes carrier polarity: Ni-ett and Ni-diett are n-type by negative Seebeck coefficient, whereas Ni-btt is p-type with a positive Seebeck coefficient.
Caveat: Mechanistic origin of the Seebeck change remains under investigation according to the authors.
7 · 2.4 Thermoelectric Characterization · Figure 4 · Linked to 4 structured results
Ligand structure changes molecular packing, with Ni-btt showing a larger lamellar stacking distance than Ni-ett and Ni-diett.
Caveat: PXRD peaks are broad/weak, so dimensional packing is inferred primarily from reported lamellar distances rather than solved crystal structures.
5 · 2.2 · Figure S14 referenced · Linked to 3 structured results
Soxhlet purification is necessary to remove ionic and low molecular weight impurities and to obtain reproducible intrinsic OMCP properties.
Caveat: SI Figures S5-S9 and Table S2 support the impurity-removal claim; the SI was available and read.
13 · Figures S5-S9 · Figures S5-S9 · Linked to 2 structured results
DFT, EPR and SQUID evidence support open-shell ligand-centred electronic character in Ni-diett, with spin density primarily on the organic ligand rather than the metal complex.
Caveat: Unrestricted DFT rows explicitly note spin contamination in the SI; authors nevertheless use DFT, EPR and SQUID consistently as supporting evidence.
9 · 3 Conclusion · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| poly(nickel-benzene-1,2,4,5-tetrakis(thiolate)) (Ni-btt) | poly(nickel-benzene-1,2,4,5-tetrakis(thiolate))Ni2+ thiolate coordination centres · benzene-1,2,4,5-tetrakis(thiolate) / benzene-1,2,4,5-tetrathiol-derived linker | 1D · PristineAromatic tetrathiolate OMCP; purified material assigned as charge-neutral radical polymer with Ni-S coordination and larger lamellar spacing from PXRD. | 2 · 2.1 Synthesis · Scheme 1 |
| poly(nickel-[2,2'-bi(1,3-dithiolylidene)]-4,4',5,5'-tetrakis(thiolate)) (Ni-diett) | poly(nickel-[2,2'-bi(1,3-dithiolylidene)]-4,4',5,5'-tetrakis(thiolate))Ni2+ thiolate coordination centres · [2,2'-bi(1,3-dithiolylidene)]-4,4',5,5'-tetrakis(thiolate) | 1D · PristineNew OMCP with expanded conjugated tetrathiolate ligand; purified material assigned as charge-neutral radical polymer with Ni-S coordination and broad lamellar PXRD peak at 11.9 degrees. | 2 · 2.1 Synthesis · Scheme 1 |
| poly(nickel-ethylenetetrathiolate) (Ni-ett) | poly(nickel-ethylenetetrathiolate); idealised [Ni-ett] coordination polymerNi2+ thiolate coordination centres · ethylenetetrathiolate / ethenetetrathiolate ligand from [1,3]dithiolo[4,5-d][1,3]dithiole-2,5-dione | 1D · PristineInsoluble ladder-type organometallic coordination polymer; purified material assigned as charge-neutral radical polymer with Ni-S coordination, weak lamellar order, and no significant alkali counter-cations. | 2 · 2.1 Synthesis · Scheme 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni-btt oligomer/free-ligand DFT modelresearch_0555__mat__mat_ni_btt | Model · Model System · Model | Free ligand, dianionic [Ni4L5]2- oligomer, or hydrogen-terminated neutral oligomer computational model as applicable. | 22 · Supplementary DFT discussion · Tables S5-S11 |
| annealed Ni-btt freestanding pelletresearch_0555__mat__mat_ni_btt | Pellet · Target Sample · Pristine Framework | Freestanding pellet annealed at 150 degC for 5 h in air after pellet pressing.0.6-0.8 mm before annealing | 8 · Figure 4 caption · Figure 4 |
| pristine Ni-btt freestanding pelletresearch_0555__mat__mat_ni_btt | Pellet · Target Sample · Pristine Framework | Purified polymer powder ball-milled 15 min at 1800 Hz with two 7 mm stainless-steel balls in a 15 mL jar; compressed at about 2.6 GPa in a KBr die into circular pellets, 15 mm diameter and 0.6-0.8 mm thick.0.6-0.8 mm | 5 · OMCP Pellet Fabrication |
| purified Ni-btt powderresearch_0555__mat__mat_ni_btt | Powder · Target Sample · Pristine Framework | Purified by Soxhlet extraction in deionised water for 24 h followed by methanol for 24 h; ball milled to 1-10 um particles before pellet pressing. | 3 · 2.1 Synthesis |
| periodic Ni-diett computational modelresearch_0555__mat__mat_ni_diett | Model · Model System · Model | Periodic DFT unit cell comprising one monomer surrounded by 30 Angstrom vacuum in nonchain directions. | 7 · 2.3 Electronic Structure Characterization |
| Ni-diett oligomer/free-ligand DFT modelresearch_0555__mat__mat_ni_diett | Model · Model System · Model | Free ligand, dianionic [Ni4L5]2- oligomer, or hydrogen-terminated neutral oligomer computational model as applicable. | 22 · Supplementary DFT discussion · Tables S5-S11 |
| annealed Ni-diett freestanding pelletresearch_0555__mat__mat_ni_diett | Pellet · Target Sample · Pristine Framework | Freestanding pellet annealed at 150 degC for 5 h in air after pellet pressing.0.6-0.8 mm before annealing | 8 · Figure 4 caption · Figure 4 |
| pristine Ni-diett freestanding pelletresearch_0555__mat__mat_ni_diett | Pellet · Target Sample · Pristine Framework | Purified polymer powder ball-milled 15 min at 1800 Hz with two 7 mm stainless-steel balls in a 15 mL jar; compressed at about 2.6 GPa in a KBr die into circular pellets, 15 mm diameter and 0.6-0.8 mm thick.0.6-0.8 mm | 5 · OMCP Pellet Fabrication |
| purified Ni-diett powderresearch_0555__mat__mat_ni_diett | Powder · Target Sample · Pristine Framework | Purified by Soxhlet extraction in deionised water for 24 h followed by methanol for 24 h; ball milled to 1-10 um particles before pellet pressing. | 3 · 2.1 Synthesis |
| as-prepared nonpurified Ni-diettresearch_0555__mat__mat_ni_diett | Powder · Target Sample · Pristine Framework | Crude/as-prepared polymer before Soxhlet purification, used as XPS comparison for impurity removal. | 14 · Figure S6 caption · Figure S6 |
| air-aged Ni-ett powderresearch_0555__mat__mat_ni_ett | Powder · Target Sample · Pristine Framework | Ni-ett exposed to ambient air for 12-18 months before XPS oxidation/purification comparison. | 16 · Figure S9 caption · Figure S9 |
| Ni-ett oligomer/free-ligand DFT modelresearch_0555__mat__mat_ni_ett | Model · Model System · Model | Free ligand, dianionic [Ni4L5]2- oligomer, or hydrogen-terminated neutral oligomer computational model as applicable. | 22 · Supplementary DFT discussion · Tables S5-S11 |
| annealed Ni-ett freestanding pelletresearch_0555__mat__mat_ni_ett | Pellet · Target Sample · Pristine Framework | Freestanding pellet annealed at 150 degC for 5 h in air after pellet pressing.0.6-0.8 mm before annealing | 8 · Figure 4 caption · Figure 4 |
| pristine Ni-ett freestanding pelletresearch_0555__mat__mat_ni_ett | Pellet · Target Sample · Pristine Framework | Purified polymer powder ball-milled 15 min at 1800 Hz with two 7 mm stainless-steel balls in a 15 mL jar; compressed at about 2.6 GPa in a KBr die into circular pellets, 15 mm diameter and 0.6-0.8 mm thick.0.6-0.8 mm | 5 · OMCP Pellet Fabrication |
| purified Ni-ett powderresearch_0555__mat__mat_ni_ett | Powder · Target Sample · Pristine Framework | Purified by Soxhlet extraction in deionised water for 24 h followed by methanol for 24 h; ball milled to 1-10 um particles before pellet pressing. | 3 · 2.1 Synthesis |
| as-prepared nonpurified Ni-ettresearch_0555__mat__mat_ni_ett | Powder · Target Sample · Unknown | Pristine/nonpurified polymer before Soxhlet purification, used as XPS comparison for impurity removal. | 13 · Figure S5 caption · Figure S5 |