Yang L.-M., Ravindran P., Vajeeston P. et al. · Journal of Materials Chemistry · 2012 · 16324-16335
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.
Negative calculated formation enthalpies suggest the hypothetical M-IRMOF-993 analogues could be stable phases, although real experimental conditions may favour other phases.
Caveat: Formation energies are from elements and omit phonon/thermal corrections; authors explicitly note possible competing phases under real conditions.
16327-16328 · Energy of formation considerations · Table 3 · Linked to 7 structured results
The paper reports computed electronic and optical properties but no experimental electrical-transport, thermoelectric, electrochemical, porosity, or device measurements.
Caveat: Optical conductivity in Fig. 7 is a calculated frequency-dependent optical response, not dc conductivity.
16324-16325 · Abstract and Computational details
M-IRMOF-993 frameworks are predicted intermediate-band MOFs, with the IB mainly arising from carbon atoms in the ADC linker and only minor O contribution.
Caveat: Prediction is computational; no experimental bandgap data were available for comparison.
16329-16330 · Electronic structure · Figures 2-4; Table 4 · Linked to 3 structured results
All M-IRMOF-993 models are mechanically soft compared with corresponding metal oxides because hard inorganic nodes are connected by soft organic linkers and large pores form.
Caveat: Bulk moduli are computed from equation-of-state fits; no experimental B0 values were available for Zn-IRMOF-993.
16326-16327 · Structural optimization · Table 1 · Linked to 7 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ba-IRMOF-993 | Ba4O(ADC)3; eqn (2) cell written as Ba8O26C96H48Oxide-centred Ba4O tetrahedral nodes; divalent Ba at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Be-IRMOF-993 | Be4O(ADC)3; eqn (2) cell written as Be8O26C96H48Oxide-centred Be4O tetrahedral nodes; divalent Be at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Ca-IRMOF-993 | Ca4O(ADC)3; eqn (2) cell written as Ca8O26C96H48Oxide-centred Ca4O tetrahedral nodes; divalent Ca at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Cd-IRMOF-993 | Cd4O(ADC)3; eqn (2) cell written as Cd8O26C96H48Oxide-centred Cd4O tetrahedral nodes; divalent Cd at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Mg-IRMOF-993 | Mg4O(ADC)3; eqn (2) cell written as Mg8O26C96H48Oxide-centred Mg4O tetrahedral nodes; divalent Mg at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Sr-IRMOF-993 | Sr4O(ADC)3; eqn (2) cell written as Sr8O26C96H48Oxide-centred Sr4O tetrahedral nodes; divalent Sr at the Zn node sites in the isoreticular analogue · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
| Zn-IRMOF-993 | Zn4O(ADC)3; eqn (2) cell written as Zn8O26C96H48Oxide-centred Zn4O tetrahedral nodes · anthracene-9,10-dicarboxylate (ADC) | 3D · Model SystemCubic face-centred IRMOF-993 model, Fm-3m symmetry (no. 225), with M4O nodes linked by ADC dicarboxylates. | 16325 · Results and discussions: Structural details · Figure 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ba-IRMOF-993 computational modelresearch_0474__mat__mat_ba_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Be-IRMOF-993 computational modelresearch_0474__mat__mat_be_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Ca-IRMOF-993 computational modelresearch_0474__mat__mat_ca_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Cd-IRMOF-993 computational modelresearch_0474__mat__mat_cd_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Mg-IRMOF-993 computational modelresearch_0474__mat__mat_mg_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Sr-IRMOF-993 computational modelresearch_0474__mat__mat_sr_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |
| Zn-IRMOF-993 computational modelresearch_0474__mat__mat_zn_irmof_993 | Model · Model System · Model | Fully geometry-optimised periodic DFT model; primitive cell includes crystal symmetry. | 16324-16325 · Abstract and Computational details |