Overview of the curated database of AB2 structures, and their coarse-grained representations, as developed in the present work. Details are given in the ESI.
| Material class | A site | B site | Entries |
|---|---|---|---|
| Zeolites/AlPOs | Si, {Al, P}, various others | O | 245 |
| Silica | Si | O | 9 |
| Cyanides | Zn | (CN) | 4 |
| Other inorganics | Be, Zn, Si, {Li, Co} | Cl, Cl, S, (CO), respectively | 7 |
| Clathrates | O | H | 8 |
| Disordered ices | O | H | 10 |
| Ordered ices | O | H | 6 |
| ZIFs | Zn, Cd, Hg, Co, Fe, Cu, Ina | Organic | 70 |
| CdIFs | Cd | Organic | 12 |
| BIFs | {Li, B}, {Cu, B} | Organic | 6 |
| TIFs | Zn | Organic | 6 |
a
The indium compound (ref. 26) is an example for a different oxidation state (+3) being accommodated by a more complex organic counterpart. In this specific case, a delicate combination of structure-directing agents was used: the unit cell contains 4,5-imidazoledicarboxylate (Himdc) linkers, protonated amines balancing the charges, and three different solvents.26 All this complexity is identified and reduced by our approach, transforming the structure to its fundamental AB2 network.