Database of open-framework aluminophosphate structures

Abstract

Open-framework aluminophosphates are an important class of inorganic crystalline compounds because of their rich structural chemistry and diverse properties. We have collected 312 open-framework aluminophosphate crystal structures from published literature and established a database for these structures. For each aluminophosphate structure, we have assigned a unique index code and extracted its key chemical and crystallographic information from the original literature and the associated CIF file, such as the name, chemical formula, extra-framework species, Al/P ratio, space group, and unit cell parameters of the compound. More importantly, we have calculated the topological features for each aluminophosphate framework, including local connectivity, framework dimension, coordination sequences, vertex symbols, topology density, and the largest ring. To help experimental chemists identify their products, we have also calculated theoretical XRD peaks for all aluminophosphate structures. This database will provide important insight into understanding the structural chemistry of open-framework aluminophosphate compounds.