2006

Theory of the condensed stateD 1000 Prediction of Open-Framework Aluminophosphate Structures Using the Auto-

mated Assembly of Secondary Building Units Method with Lowenstein's Con-straints. — Hypothetical open-framework aluminophosphate structures with specified Al/P stoichiometry are generated using the automated assembly of secondary building units method. The force field which controls the assembly of the building units is pa-rametrized to favor the formation of Al—O—P linkages while avoiding the formation of Al—O—Al or P—O—P linkages. This method will not only aid the prediction of hypothetical aluminophosphate frameworks but also serves as a tool to set up the initial structural models for the solution of unknown aluminophosphate structures. — (LI, Y.; YU*, J.; JIANG, J.; WANG, Z.; ZHANG, J.; XU, R.; Chem. Mater. 17 (2005) 24, 6086-6093; State Key Lab. Inorg. Synth. Prep. Chem., Coll. Chem., Jilin Univ., Changchun 130023, Peop. Rep. China; Eng.) — W. Pewestorf

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