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.
Highlights
Background & SummaryOpen-framework aluminophosphates[1] are typically constructed from the alternate connection of Al-centred polyhedra (AlO4, AlO5 and AlO6) and PO4 tetrahedra by sharing bridging O atoms (μ-O)[2]
Zeolite AlPO-LTA exhibits can be used in water-sorption-based energy storage and transformation because of its excellent hydrophilicity[5]; zeolite AlPO-18 can be fabricated as membranes, which can be used for CO2/CH46 and Kr/Xe separation[7]
Zeolite SAPO-34, in which parts of the P atoms in AlPO-34 are substituted by Si atoms, is an excellent industrial catalyst for methanol-to-olefin conversions[8,9]
Summary
Background & SummaryOpen-framework aluminophosphates[1] are typically constructed from the alternate connection of Al-centred polyhedra (AlO4, AlO5 and AlO6) and PO4 tetrahedra by sharing bridging O atoms (μ-O)[2]. We established a structure database for open-framework aluminophosphates in 2005, which collected about 200 aluminophosphate structures and 19 polyhedral connectivity types from published literature. The new database contains more important structural features, which can be used to describe and to classify open-framework aluminophosphates and to help people understand the structural chemistry of these compounds.
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