Yang L.-M., Ravindran P., Vajeeston P. et al. · Physical Chemistry Chemical Physics · 2012 · 4713-4723
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 calculated reflectivity and maximum absorption coefficients of M-IRMOF-14 are much lower than corresponding inorganic oxides, which the authors suggest could be useful for optoelectronic applications requiring low reflectivity.
Caveat: Application relevance is inferred from computed optical properties; no device was fabricated or measured.
4721 · III.F Band structures and optical properties · Fig. 5 · Linked to 14 structured results
The paper reports no first-hand DC electrical transport, thermoelectric, electrochemical, thin-film, or device measurements; optical conductivity is a computed frequency-dependent optical property.
Caveat: Category label refers to optoelectronic relevance, not an experimental device in this article.
4720 · III.F Band structures and optical properties · Fig. 5
All modelled M-IRMOF-14 members are predicted to be soft materials that may exist in highly symmetric face-centred cubic Fm-3m structures and have favourable negative formation enthalpies.
Caveat: Computational prediction; only Zn-IRMOF-14 was experimentally available according to the paper.
4722 · Conclusions · Linked to 14 structured results
The M-IRMOF-14 band gap is approximately 2.4-2.6 eV across the closed-shell divalent-metal series and is governed primarily by the organic linker rather than the metal ion.
Caveat: Based on DFT band gaps, which the authors note are often underestimated.
4717-4719 · III.D Electronic density of states · Table 5 · Linked to 7 structured results
M-O bonding is mainly ionic with some covalent contribution; Be-O has relatively more covalency and Ba-O less covalency within the alkaline-earth series.
Caveat: Population analyses are method-dependent descriptors.
4719 · III.E Chemical bonding · Table S1 · Linked to 14 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ba-IRMOF-14 | Ba8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Ba4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| Be-IRMOF-14 | Be8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Be4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| Ca-IRMOF-14 | Ca8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Ca4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| Cd-IRMOF-14 | Cd8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Cd4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| Mg-IRMOF-14 | Mg8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Mg4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| Sr-IRMOF-14 | Sr8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Sr4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
| IRMOF-14 | Zn8O26C108H48 (primitive-cell model; equivalent to two M4O(PDC)3 formula units)oxygen-centred Zn4O tetrahedral nodes · pyrene-2,7-dicarboxylate (PDC) | 3D · Model Systemface-centred cubic Fm-3m symmetry, space group no. 225 | 4715 · III.A Structural details · Fig. 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ba-IRMOF-14 computational modelresearch_0357__mat__irmof14_ba | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| Be-IRMOF-14 computational modelresearch_0357__mat__irmof14_be | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| Ca-IRMOF-14 computational modelresearch_0357__mat__irmof14_ca | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| Cd-IRMOF-14 computational modelresearch_0357__mat__irmof14_cd | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| Mg-IRMOF-14 computational modelresearch_0357__mat__irmof14_mg | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| Sr-IRMOF-14 computational modelresearch_0357__mat__irmof14_sr | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |
| IRMOF-14 computational modelresearch_0357__mat__irmof14_zn | Model · Model System · Model | fully relaxed DFT model at equilibrium volume | 4715 · III.B Structural optimization |