Skorupskii G., Trump B.A., Kasel T.W. et al. · Nature Chemistry · 2020 · 131-136
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.
Metal/linker vacancies and other defects may contribute sub-bandgap optical absorption and make transport thermally activated despite calculated cross-plane metallic bands.
Caveat: The paper does not unambiguously identify the experimental defects responsible for the sub-edge absorption.
main p.134 · Electrical conductivity · Supplementary Figs. 47-48 · Linked to 4 structured results
LnHHTP materials are layered HHTP frameworks in which Ln3+ ions sit between ligand planes and connect the organic layers into a 3D framework rather than a strictly 2D sheet.
Caveat: Average structures include disorder and partially vacant lanthanide sites; detailed superstructure would require additional diffraction data.
main p.132 · Synthesis and structural characterization · Fig. 1 · Linked to 4 structured results
Smaller lanthanides shorten the pi-stacking distance, and the series shows higher conductivity and narrower optical gaps as stacking becomes denser.
Caveat: Conductivity measurements are pressed-pellet two-contact measurements with batch-to-batch scatter and possible contact/grain-boundary resistance.
main p.131 · Abstract/Introduction · Linked to 6 structured results
Electrical transport in LnHHTP occurs primarily normal to the organic ligand planes via close ligand pi-stacks rather than through strongly covalent in-plane metal-ligand conjugation.
Caveat: Experimental transport is measured on polycrystalline pellets, so direct directional conductivity was inferred from DFT and structural trends rather than from single-crystal anisotropic devices.
main p.134 · Outlook · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| HoHHTP lanthanide-HHTP MOF | Ho1+xHHTP(H2O)n; elemental-analysis model Ho7.4(HHTP)6(DMI)0.6(H2O)50.2Ho3+ ions in lanthanide-oxygen chains between HHTP sheets. · HHTP linker derived from 2,3,6,7,10,11-hexahydroxytriphenylene (H6HHTP). | 3D · PristineLayered honeycomb HHTP sheets connected into a 3D framework by lanthanide-oxygen chains; close pi-stacking normal to the organic sheets. | main p.132 · Synthesis and structural characterization |
| LaHHTP lanthanide-HHTP MOF | La1+xHHTP(H2O)n; elemental-analysis model La6.2(HHTP)6(H2O)26.1(CH3C(O)CH3)4.3(DMI)0.5La3+ ions in lanthanide-oxygen chains between HHTP sheets. · HHTP linker derived from 2,3,6,7,10,11-hexahydroxytriphenylene (H6HHTP). | 3D · PristineLayered honeycomb HHTP sheets connected into a 3D framework by lanthanide-oxygen chains; close pi-stacking normal to the organic sheets. | main p.131 · Results and discussion |
| LaHHTP linker-vacancy computational model | LaHHTP with a Frenkel-type missing-linker defectLaHHTP framework with terminal oxygens protonated after linker removal. · HHTP linkers with one linker removed in the model cell. | 3D · Model SystemDefect model used to rationalise sub-bandgap optical absorption and localised electronic states. | SI p.10 · DFT investigation of defective LaHHTP · Supplementary Figs. 47-48 |
| LaHHTP computational model | LaHHTP model derived from NdHHTP by metal substitutionLa atoms substituted into the crystallographic NdHHTP framework; terminal hydroxides used for charge neutrality. · HHTP linkers in periodic DFT model. | 3D · Model SystemComputational model for electronic band structure, DOS and c-spacing sensitivity. | main p.134 · Computational methods |
| LuHHTP hypothetical computational model | LuHHTP model derived from NdHHTP by metal substitutionHypothetical Lu3+ analogue used as a closed-shell proxy for smaller lanthanides. · HHTP linkers in periodic DFT model. | 3D · Model SystemHypothetical model for electronic-structure comparison; not synthesised in this paper. | main p.132 · Electronic band structure calculations |
| NdHHTP lanthanide-HHTP MOF | Nd1+xHHTP(H2O)n; Rietveld model Nd1.17(HHTP)(H2O)1.17; elemental-analysis model Nd7.2(HHTP)6(H2O)19.3(DMI)0.4Nd3+ ions in seven-coordinate edge-sharing lanthanide-oxygen polyhedra. · HHTP linker derived from 2,3,6,7,10,11-hexahydroxytriphenylene (H6HHTP). | 3D · PristineLayered honeycomb HHTP sheets connected into a 3D framework by lanthanide-oxygen chains; close pi-stacking normal to the organic sheets. | main p.132 · Synthesis and structural characterization · Fig. 1 |
| YbHHTP lanthanide-HHTP MOFBrowse family: YbHHTP family | Yb1+xHHTP(H2O)n; Rietveld model Yb1.14(HHTP)(H2O)1.14; elemental-analysis model Yb7.1(HHTP)6(H2O)12.4(CH3C(O)CH3)3.8(DMI)0.4Yb3+ ions in lanthanide-oxygen chains between HHTP sheets. · HHTP linker derived from 2,3,6,7,10,11-hexahydroxytriphenylene (H6HHTP). | 3D · PristineLayered honeycomb HHTP sheets connected into a 3D framework by lanthanide-oxygen chains; close pi-stacking normal to the organic sheets. | main p.132 · Synthesis and structural characterization |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| HoHHTP pressed pelletresearch_0047__mat__hohhtp | Pellet · Target Sample · Pristine Framework | Powder compressed between stainless-steel rods or in variable-temperature cell for two-contact conductivity measurements. | main p.134 · Electrical conductivity measurements |
| HoHHTP powderresearch_0047__mat__hohhtp | Powder · Target Sample · Pristine Framework | Dark green-blue microcrystalline powder after solvothermal synthesis, washing and vacuum drying. | main p.131 · Synthesis and structural characterization |
| Pristine LaHHTP DFT modelresearch_0047__mat__lahhtp_model | Model · Model System · Model | Periodic DFT model geometrically equilibrated with PBEsol/PAW in VASP. | main p.134 · Computational methods · Fig. 2 |
| LaHHTP pressed pelletresearch_0047__mat__lahhtp | Pellet · Target Sample · Pristine Framework | Powder compressed between stainless-steel rods or in variable-temperature cell for two-contact conductivity measurements. | main p.134 · Electrical conductivity measurements |
| LaHHTP powderresearch_0047__mat__lahhtp | Powder · Target Sample · Pristine Framework | Dark green-blue microcrystalline powder after solvothermal synthesis, washing and vacuum drying. | main p.131 · Synthesis and structural characterization |
| LaHHTP missing-linker DFT modelresearch_0047__mat__lahhtp_linker_vacancy_model | Model · Model System · Model | One linker removed; terminal oxygens protonated; terminal hydroxides relaxed with surrounding structure frozen. | SI p.10 · DFT investigation of defective LaHHTP · Supplementary Fig. 47 |
| Hypothetical LuHHTP DFT modelresearch_0047__mat__luhhtp_model | Model · Model System · Model | Closed-shell hypothetical Lu analogue modelled for electronic-structure comparison. | main p.132 · Electronic band structure calculations |
| NdHHTP pressed pelletresearch_0047__mat__ndhhtp | Pellet · Target Sample · Pristine Framework | Powder compressed between stainless-steel rods or in variable-temperature cell for two-contact conductivity measurements. | main p.134 · Electrical conductivity measurements |
| NdHHTP powderresearch_0047__mat__ndhhtp | Powder · Target Sample · Pristine Framework | Dark green-blue microcrystalline powder after solvothermal synthesis, washing and vacuum drying. | main p.131 · Synthesis and structural characterization |
| YbHHTP pressed pelletresearch_0047__mat__ybhhtp | Pellet · Target Sample · Pristine Framework | Powder compressed between stainless-steel rods or in variable-temperature cell for two-contact conductivity measurements. | main p.134 · Electrical conductivity measurements |
| YbHHTP powderresearch_0047__mat__ybhhtp | Powder · Target Sample · Pristine Framework | Dark green-blue microcrystalline powder after solvothermal synthesis, washing and vacuum drying. | main p.131 · Synthesis and structural characterization |